LAMMPS (26 Jan 2017) Lattice spacing in x,y,z = 2.947 7.01223 7.01223 Reading data file ... orthogonal box = (-0.00182 -105.127 1.47336) to (3.18696 112.603 247.856) 1 by 4 by 8 MPI processor grid reading atoms ... 7656 atoms Reading potential file Mg_mm.eam.fs with DATE: 2007-06-11 Changing box ... triclinic box = (-0.00182 -105.127 1.47336) to (3.18696 112.603 247.856) with tilt (0 0 0) WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 1 46 52 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam/fs, half, perpetual pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Memory usage per processor = 6.11769 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11669.941 0 -11669.941 7828.9129 Loop time of 0.000197791 on 32 procs for 0 steps with 7656 atoms 0.0% CPU use with 32 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001978 | | |100.00 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3161.5 ave 3208 max 3122 min Histogram: 8 4 2 2 0 0 3 7 3 3 Neighs: 17528 ave 18206 max 17045 min Histogram: 6 2 3 8 3 2 0 1 4 3 Total # of neighbors = 560895 Ave neighs/atom = 73.2621 Neighbor list builds = 0 Dangerous builds = 0 Total Energy-NVT: 7656 -11669.9406059385 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Memory usage per processor = 6.11769 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -11669.941 0 -11669.941 7828.9129 171061.62 Loop time of 9.91523e-05 on 32 procs for 0 steps with 7656 atoms 0.0% CPU use with 32 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.915e-05 | | |100.00 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3161.5 ave 3208 max 3122 min Histogram: 8 4 2 2 0 0 3 7 3 3 Neighs: 17528 ave 18206 max 17045 min Histogram: 6 2 3 8 3 2 0 1 4 3 Total # of neighbors = 560895 Ave neighs/atom = 73.2621 Neighbor list builds = 0 Dangerous builds = 0 Total Energy-NPT: 7656 -11669.9406059385 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -11669.941 0 -11669.941 7828.9129 171061.62 128 0 -11680.402 0 -11680.402 -1.3092993 174306.49 Loop time of 0.311809 on 32 procs for 128 steps with 7656 atoms 79.3% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11669.9406059 -11680.8131624 -11680.8131624 Force two-norm initial, final = 1564.81 5.74642 Force max component initial, final = 1135.55 2.02985 Final line search alpha, max atom move = 1.93283e-10 3.92336e-10 Iterations, force evaluations = 128 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21268 | 0.21836 | 0.23239 | 1.0 | 70.03 Neigh | 0.0053134 | 0.0054952 | 0.005703 | 0.1 | 1.76 Comm | 0.026715 | 0.03745 | 0.044759 | 3.0 | 12.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0505 | | | 16.20 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3148.12 ave 3201 max 3110 min Histogram: 5 6 5 2 1 1 2 5 4 1 Neighs: 17505.1 ave 18164 max 16968 min Histogram: 5 2 2 7 5 3 0 1 4 3 Total # of neighbors = 560162 Ave neighs/atom = 73.1664 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128 0 -11680.402 0 -11680.402 -1.3092993 174306.49 129 0 -11680.402 0 -11680.402 -1.3092993 174306.49 Loop time of 0.0514236 on 32 procs for 1 steps with 7656 atoms 58.0% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11680.6317398 -11680.6317398 -11680.6317398 Force two-norm initial, final = 5.88375 5.88375 Force max component initial, final = 2.23226 2.23226 Final line search alpha, max atom move = 3.41779e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027916 | 0.0286 | 0.030244 | 0.3 | 55.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033691 | 0.0048613 | 0.0057037 | 1.0 | 9.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01796 | | | 34.93 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.16 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 1 6 3 1 Neighs: 17505 ave 18164 max 16968 min Histogram: 5 2 2 7 5 3 0 1 4 3 Total # of neighbors = 560159 Ave neighs/atom = 73.166 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129 0 -11680.402 0 -11680.402 -1.3092993 174306.49 130 0 -11680.402 0 -11680.402 -1.3092993 174306.49 Loop time of 0.0511923 on 32 procs for 1 steps with 7656 atoms 64.5% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11680.6317398 -11680.6317398 -11680.6317398 Force two-norm initial, final = 5.88375 5.88375 Force max component initial, final = 2.23226 2.23226 Final line search alpha, max atom move = 3.41779e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027725 | 0.028419 | 0.030142 | 0.3 | 55.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033598 | 0.0047193 | 0.0055192 | 1.0 | 9.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01805 | | | 35.27 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.16 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 1 6 3 1 Neighs: 17505 ave 18164 max 16968 min Histogram: 5 2 2 7 5 3 0 1 4 3 Total # of neighbors = 560159 Ave neighs/atom = 73.166 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -11680.402 0 -11680.402 -1.3092993 174306.49 131 0 -11680.402 0 -11680.402 -1.3092993 174306.49 Loop time of 0.0516545 on 32 procs for 1 steps with 7656 atoms 64.1% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11680.6317398 -11680.6317398 -11680.6317398 Force two-norm initial, final = 5.88375 5.88375 Force max component initial, final = 2.23226 2.23226 Final line search alpha, max atom move = 3.41779e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028551 | 0.029206 | 0.03084 | 0.3 | 56.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033581 | 0.0046481 | 0.0054214 | 1.0 | 9.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0178 | | | 34.46 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.16 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 1 6 3 1 Neighs: 17505 ave 18164 max 16968 min Histogram: 5 2 2 7 5 3 0 1 4 3 Total # of neighbors = 560159 Ave neighs/atom = 73.166 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 131 Time step : 0.001 Memory usage per processor = 6.11769 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -11680.402 0 -11680.402 -1.3092993 174306.49 Loop time of 1.46404e-05 on 32 procs for 0 steps with 7656 atoms 0.0% CPU use with 32 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.464e-05 | | |100.00 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.16 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 1 6 3 1 Neighs: 17505 ave 18164 max 16968 min Histogram: 5 2 2 7 5 3 0 1 4 3 Total # of neighbors = 560159 Ave neighs/atom = 73.166 Neighbor list builds = 0 Dangerous builds = 0 Total Energy-100MPa: 7656 -11680.4023997976 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 5.94128 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131 0 -11680.402 0 -11680.402 -1.3092993 174306.49 213 0 -11678.843 0 -11678.843 -7.3036097 174330.62 Loop time of 0.218611 on 32 procs for 82 steps with 7656 atoms 76.1% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11681.0904198 -11682.1751725 -11682.1751725 Force two-norm initial, final = 189.581 5.56857 Force max component initial, final = 189.503 1.67109 Final line search alpha, max atom move = 2.4191e-10 4.04254e-10 Iterations, force evaluations = 82 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14699 | 0.15046 | 0.15936 | 0.8 | 68.82 Neigh | 0.0039792 | 0.004127 | 0.0042579 | 0.1 | 1.89 Comm | 0.018265 | 0.025405 | 0.029578 | 2.3 | 11.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03862 | | | 17.67 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.78 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 2 5 3 1 Neighs: 17505.4 ave 18175 max 16954 min Histogram: 5 2 2 7 5 3 0 1 4 3 Total # of neighbors = 560172 Ave neighs/atom = 73.1677 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213 0 -11678.843 0 -11678.843 -7.3036097 174330.62 214 0 -11678.843 0 -11678.843 -7.3036097 174330.62 Loop time of 0.0520749 on 32 procs for 1 steps with 7656 atoms 53.3% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11681.0104043 -11681.0104043 -11681.0104043 Force two-norm initial, final = 6.03562 6.03562 Force max component initial, final = 2.34665 2.34665 Final line search alpha, max atom move = 3.25119e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028006 | 0.028698 | 0.030506 | 0.3 | 55.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035002 | 0.0048961 | 0.0058105 | 1.0 | 9.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01848 | | | 35.49 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.78 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 2 5 3 1 Neighs: 17505.8 ave 18178 max 16954 min Histogram: 4 3 2 7 5 3 0 1 4 3 Total # of neighbors = 560185 Ave neighs/atom = 73.1694 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -11678.843 0 -11678.843 -7.3036097 174330.62 215 0 -11678.843 0 -11678.843 -7.3036097 174330.62 Loop time of 0.0511063 on 32 procs for 1 steps with 7656 atoms 64.1% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11681.0104043 -11681.0104043 -11681.0104043 Force two-norm initial, final = 6.03562 6.03562 Force max component initial, final = 2.34665 2.34665 Final line search alpha, max atom move = 3.25119e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027763 | 0.028453 | 0.030185 | 0.3 | 55.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00333 | 0.0047128 | 0.0055616 | 1.1 | 9.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01794 | | | 35.10 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.78 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 2 5 3 1 Neighs: 17505.8 ave 18178 max 16954 min Histogram: 4 3 2 7 5 3 0 1 4 3 Total # of neighbors = 560185 Ave neighs/atom = 73.1694 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215 0 -11678.843 0 -11678.843 -7.3036097 174330.62 216 0 -11678.843 0 -11678.843 -7.3036097 174330.62 Loop time of 0.0510755 on 32 procs for 1 steps with 7656 atoms 65.0% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11681.0104043 -11681.0104043 -11681.0104043 Force two-norm initial, final = 6.03562 6.03562 Force max component initial, final = 2.34665 2.34665 Final line search alpha, max atom move = 3.25119e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027774 | 0.028441 | 0.03022 | 0.3 | 55.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033362 | 0.004712 | 0.0055583 | 1.1 | 9.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01792 | | | 35.09 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.78 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 2 5 3 1 Neighs: 17505.8 ave 18178 max 16954 min Histogram: 4 3 2 7 5 3 0 1 4 3 Total # of neighbors = 560185 Ave neighs/atom = 73.1694 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.001 Memory usage per processor = 6.11769 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216 0 -11678.843 0 -11678.843 -7.3036097 174330.62 Loop time of 1.35601e-05 on 32 procs for 0 steps with 7656 atoms 0.0% CPU use with 32 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.356e-05 | | |100.00 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.78 ave 3201 max 3110 min Histogram: 6 6 4 2 1 2 2 5 3 1 Neighs: 17505.8 ave 18178 max 16954 min Histogram: 4 3 2 7 5 3 0 1 4 3 Total # of neighbors = 560185 Ave neighs/atom = 73.1694 Neighbor list builds = 0 Dangerous builds = 0 Total Energy-500MPa: 7656 -11678.8434471407 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 5.94128 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216 0 -11678.843 0 -11678.843 -7.3036097 174330.62 298 0 -11675.737 0 -11675.737 -12.206114 174375.93 Loop time of 0.219128 on 32 procs for 82 steps with 7656 atoms 76.3% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11682.4550424 -11683.7549909 -11683.7549909 Force two-norm initial, final = 190.203 5.72695 Force max component initial, final = 190.115 2.02072 Final line search alpha, max atom move = 1.94203e-10 3.92429e-10 Iterations, force evaluations = 82 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14604 | 0.14986 | 0.15997 | 0.8 | 68.39 Neigh | 0.0039451 | 0.0041059 | 0.0042398 | 0.1 | 1.87 Comm | 0.018017 | 0.025354 | 0.030896 | 2.9 | 11.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03981 | | | 18.17 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.03 ave 3201 max 3110 min Histogram: 5 7 4 3 0 2 2 4 4 1 Neighs: 17507 ave 18192 max 16940 min Histogram: 3 4 2 7 5 3 0 2 4 2 Total # of neighbors = 560224 Ave neighs/atom = 73.1745 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298 0 -11675.737 0 -11675.737 -12.206114 174375.93 299 0 -11675.737 0 -11675.737 -12.206114 174375.93 Loop time of 0.0510275 on 32 procs for 1 steps with 7656 atoms 59.4% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11681.8137302 -11681.8137302 -11681.8137302 Force two-norm initial, final = 6.9131 6.9131 Force max component initial, final = 3.91414 3.91414 Final line search alpha, max atom move = 1.94919e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027617 | 0.028369 | 0.03027 | 0.4 | 55.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031931 | 0.0046728 | 0.0057182 | 1.3 | 9.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01799 | | | 35.25 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.03 ave 3201 max 3110 min Histogram: 5 7 4 3 0 2 2 4 4 1 Neighs: 17507.3 ave 18192 max 16940 min Histogram: 3 4 2 7 5 3 0 2 4 2 Total # of neighbors = 560233 Ave neighs/atom = 73.1757 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299 0 -11675.737 0 -11675.737 -12.206114 174375.93 300 0 -11675.737 0 -11675.737 -12.206114 174375.93 Loop time of 0.0514102 on 32 procs for 1 steps with 7656 atoms 62.9% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11681.8137302 -11681.8137302 -11681.8137302 Force two-norm initial, final = 6.9131 6.9131 Force max component initial, final = 3.91414 3.91414 Final line search alpha, max atom move = 1.94919e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027662 | 0.028414 | 0.03041 | 0.4 | 55.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033112 | 0.0047947 | 0.0058475 | 1.3 | 9.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0182 | | | 35.40 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.03 ave 3201 max 3110 min Histogram: 5 7 4 3 0 2 2 4 4 1 Neighs: 17507.3 ave 18192 max 16940 min Histogram: 3 4 2 7 5 3 0 2 4 2 Total # of neighbors = 560233 Ave neighs/atom = 73.1757 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -11675.737 0 -11675.737 -12.206114 174375.93 301 0 -11675.737 0 -11675.737 -12.206114 174375.93 Loop time of 0.0512375 on 32 procs for 1 steps with 7656 atoms 65.1% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11681.8137302 -11681.8137302 -11681.8137302 Force two-norm initial, final = 6.9131 6.9131 Force max component initial, final = 3.91414 3.91414 Final line search alpha, max atom move = 1.94919e-10 7.62939e-10 Iterations, force evaluations = 1 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027597 | 0.028369 | 0.030376 | 0.4 | 55.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032904 | 0.0047506 | 0.0058286 | 1.3 | 9.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01812 | | | 35.36 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.03 ave 3201 max 3110 min Histogram: 5 7 4 3 0 2 2 4 4 1 Neighs: 17507.3 ave 18192 max 16940 min Histogram: 3 4 2 7 5 3 0 2 4 2 Total # of neighbors = 560233 Ave neighs/atom = 73.1757 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 301 Time step : 0.001 Memory usage per processor = 6.11814 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301 0 -11675.737 0 -11675.737 -12.206114 174375.93 Loop time of 1.43275e-05 on 32 procs for 0 steps with 7656 atoms 0.0% CPU use with 32 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.433e-05 | | |100.00 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.03 ave 3201 max 3110 min Histogram: 5 7 4 3 0 2 2 4 4 1 Neighs: 17507.3 ave 18192 max 16940 min Histogram: 3 4 2 7 5 3 0 2 4 2 Total # of neighbors = 560233 Ave neighs/atom = 73.1757 Neighbor list builds = 0 Dangerous builds = 0 Total Energy-500MPa: 7656 -11675.7370370024 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 5.94173 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301 0 -11675.737 0 -11675.737 -12.206114 174375.93 500 0 -11661.421 0 -11661.421 -58.609968 174592.4 501 0 -11661.421 0 -11661.421 -58.609968 174592.4 Loop time of 0.470169 on 32 procs for 200 steps with 7656 atoms 70.9% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11687.8904233 -11695.2220427 -11695.2220427 Force two-norm initial, final = 477.625 5.65878 Force max component initial, final = 477.579 0.792335 Final line search alpha, max atom move = 2.72036e-10 2.15543e-10 Iterations, force evaluations = 200 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31882 | 0.32909 | 0.35375 | 1.3 | 69.99 Neigh | 0.010628 | 0.010973 | 0.011413 | 0.2 | 2.33 Comm | 0.037739 | 0.057672 | 0.072461 | 4.7 | 12.27 Output | 7.8917e-05 | 8.1524e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07235 | | | 15.39 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.84 ave 3201 max 3110 min Histogram: 5 7 4 3 1 1 2 4 4 1 Neighs: 17548.6 ave 18271 max 16945 min Histogram: 2 5 1 7 6 3 0 3 3 2 Total # of neighbors = 561555 Ave neighs/atom = 73.3484 Neighbor list builds = 8 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 501 0 -11661.421 0 -11661.421 -58.609968 174592.4 507 0 -11661.451 0 -11661.451 -4.3830116 174569.64 Loop time of 0.0740576 on 32 procs for 6 steps with 7656 atoms 72.8% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11685.6824763 -11685.6893375 -11685.6893375 Force two-norm initial, final = 19.9136 5.67493 Force max component initial, final = 19.1089 0.56508 Final line search alpha, max atom move = 3.28626e-10 1.857e-10 Iterations, force evaluations = 6 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044034 | 0.045709 | 0.049131 | 0.6 | 61.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048146 | 0.0076429 | 0.0098197 | 1.8 | 10.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02071 | | | 27.96 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.84 ave 3201 max 3110 min Histogram: 5 7 4 3 1 1 2 4 4 1 Neighs: 17602.8 ave 18377 max 16931 min Histogram: 2 4 2 5 7 2 3 3 1 3 Total # of neighbors = 563289 Ave neighs/atom = 73.5748 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 507 0 -11661.451 0 -11661.451 -4.3830116 174569.64 508 0 -11661.451 0 -11661.451 -4.3830116 174569.64 Loop time of 0.0559712 on 32 procs for 1 steps with 7656 atoms 74.1% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11685.7027553 -11685.7027553 -11685.7027553 Force two-norm initial, final = 5.67086 5.67086 Force max component initial, final = 0.541131 0.541131 Final line search alpha, max atom move = 3.52474e-10 1.90735e-10 Iterations, force evaluations = 1 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03091 | 0.032112 | 0.034577 | 0.5 | 57.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033956 | 0.0054529 | 0.007045 | 1.5 | 9.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01841 | | | 32.89 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.72 ave 3201 max 3110 min Histogram: 5 7 3 4 1 1 1 4 5 1 Neighs: 17612.7 ave 18418 max 16931 min Histogram: 2 3 3 5 8 1 4 2 2 2 Total # of neighbors = 563607 Ave neighs/atom = 73.6164 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 508 0 -11661.451 0 -11661.451 -4.3830116 174569.64 509 0 -11661.451 0 -11661.451 -4.3830116 174569.64 Loop time of 0.0560133 on 32 procs for 1 steps with 7656 atoms 49.8% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11685.7027553 -11685.7027553 -11685.7027553 Force two-norm initial, final = 5.67086 5.67086 Force max component initial, final = 0.541131 0.541131 Final line search alpha, max atom move = 3.52474e-10 1.90735e-10 Iterations, force evaluations = 1 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030889 | 0.032051 | 0.034476 | 0.5 | 57.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034516 | 0.0054226 | 0.0070171 | 1.5 | 9.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01854 | | | 33.10 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.72 ave 3201 max 3110 min Histogram: 5 7 3 4 1 1 1 4 5 1 Neighs: 17612.7 ave 18418 max 16931 min Histogram: 2 3 3 5 8 1 4 2 2 2 Total # of neighbors = 563607 Ave neighs/atom = 73.6164 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 509 Time step : 0.001 Memory usage per processor = 6.11814 Mbytes Step Temp E_pair E_mol TotEng Press Volume 509 0 -11661.451 0 -11661.451 -4.3830116 174569.64 Loop time of 1.47894e-05 on 32 procs for 0 steps with 7656 atoms 0.0% CPU use with 32 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.479e-05 | | |100.00 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.72 ave 3201 max 3110 min Histogram: 5 7 3 4 1 1 1 4 5 1 Neighs: 17612.7 ave 18418 max 16931 min Histogram: 2 3 3 5 8 1 4 2 2 2 Total # of neighbors = 563607 Ave neighs/atom = 73.6164 Neighbor list builds = 0 Dangerous builds = 0 Total Energy-1GPaYZ: 7656 -11661.450549898 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 5.94173 Mbytes Step Temp E_pair E_mol TotEng Press Volume 509 0 -11661.451 0 -11661.451 -4.3830116 174569.64 905 0 -11604.588 0 -11604.588 -231.72284 175312.24 Loop time of 0.897899 on 32 procs for 396 steps with 7656 atoms 76.3% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11709.9549607 -11738.9292309 -11738.9292309 Force two-norm initial, final = 959.698 6.80932 Force max component initial, final = 959.681 1.85709 Final line search alpha, max atom move = 2.11306e-10 3.92413e-10 Iterations, force evaluations = 396 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61359 | 0.63731 | 0.68832 | 2.1 | 70.98 Neigh | 0.022611 | 0.023374 | 0.024261 | 0.3 | 2.60 Comm | 0.069208 | 0.11134 | 0.14662 | 6.9 | 12.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1259 | | | 14.02 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.34 ave 3201 max 3110 min Histogram: 5 7 3 4 1 1 1 4 5 1 Neighs: 17828.2 ave 18848 max 16919 min Histogram: 4 1 4 6 1 5 5 2 1 3 Total # of neighbors = 570504 Ave neighs/atom = 74.5172 Neighbor list builds = 17 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24358 Mbytes Step Temp E_pair E_mol TotEng Press Volume 905 0 -11604.588 0 -11604.588 -231.72284 175312.24 918 0 -11604.619 0 -11604.619 -0.91658651 175219.93 Loop time of 0.0800071 on 32 procs for 13 steps with 7656 atoms 70.8% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11701.0302152 -11701.135948 -11701.135948 Force two-norm initial, final = 76.2146 6.97001 Force max component initial, final = 75.8665 1.57098 Final line search alpha, max atom move = 2.42823e-10 3.8147e-10 Iterations, force evaluations = 13 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047848 | 0.049794 | 0.053876 | 0.7 | 62.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051534 | 0.0085431 | 0.011366 | 2.1 | 10.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02167 | | | 27.08 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3147.34 ave 3201 max 3110 min Histogram: 5 7 3 4 1 1 1 4 5 1 Neighs: 17828.3 ave 18848 max 16919 min Histogram: 4 1 4 6 1 5 5 2 1 3 Total # of neighbors = 570506 Ave neighs/atom = 74.5175 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24358 Mbytes Step Temp E_pair E_mol TotEng Press Volume 918 0 -11604.619 0 -11604.619 -0.91658651 175219.93 919 0 -11604.619 0 -11604.619 -0.91658651 175219.93 Loop time of 0.0571014 on 32 procs for 1 steps with 7656 atoms 54.7% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11701.1483369 -11701.1483369 -11701.1483369 Force two-norm initial, final = 6.88862 6.88862 Force max component initial, final = 1.27913 1.27913 Final line search alpha, max atom move = 1.49113e-10 1.90735e-10 Iterations, force evaluations = 1 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031446 | 0.032751 | 0.035636 | 0.5 | 57.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034213 | 0.0058079 | 0.0076573 | 1.7 | 10.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01854 | | | 32.47 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.56 ave 3208 max 3110 min Histogram: 6 6 5 3 1 2 3 4 1 1 Neighs: 17828.2 ave 18848 max 16919 min Histogram: 4 1 4 6 1 5 5 2 1 3 Total # of neighbors = 570502 Ave neighs/atom = 74.517 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Memory usage per processor = 7.24358 Mbytes Step Temp E_pair E_mol TotEng Press Volume 919 0 -11604.619 0 -11604.619 -0.91658651 175219.93 920 0 -11604.619 0 -11604.619 -0.91658651 175219.93 Loop time of 0.0569309 on 32 procs for 1 steps with 7656 atoms 78.9% CPU use with 32 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -11701.1483369 -11701.1483369 -11701.1483369 Force two-norm initial, final = 6.88862 6.88862 Force max component initial, final = 1.27913 1.27913 Final line search alpha, max atom move = 1.49113e-10 1.90735e-10 Iterations, force evaluations = 1 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031487 | 0.032724 | 0.035533 | 0.5 | 57.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033622 | 0.0056484 | 0.0074735 | 1.7 | 9.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01856 | | | 32.60 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.56 ave 3208 max 3110 min Histogram: 6 6 5 3 1 2 3 4 1 1 Neighs: 17828.2 ave 18848 max 16919 min Histogram: 4 1 4 6 1 5 5 2 1 3 Total # of neighbors = 570502 Ave neighs/atom = 74.517 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 920 Time step : 0.001 Memory usage per processor = 6.11858 Mbytes Step Temp E_pair E_mol TotEng Press Volume 920 0 -11604.619 0 -11604.619 -0.91658651 175219.93 Loop time of 1.52364e-05 on 32 procs for 0 steps with 7656 atoms 0.0% CPU use with 32 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.524e-05 | | |100.00 Nlocal: 239.25 ave 247 max 231 min Histogram: 5 3 0 0 1 15 0 0 1 7 Nghost: 3146.56 ave 3208 max 3110 min Histogram: 6 6 5 3 1 2 3 4 1 1 Neighs: 17828.2 ave 18848 max 16919 min Histogram: 4 1 4 6 1 5 5 2 1 3 Total # of neighbors = 570502 Ave neighs/atom = 74.517 Neighbor list builds = 0 Dangerous builds = 0 Total Energy-2GPaYZ: 7656 -11604.6186617811 Total wall time: 0:00:03