LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -39.6587 0) to (8.09457 39.6587 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85674 5.28735 5.91144 Created 242 atoms create_atoms CPU = 0.000203133 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85674 5.28735 5.91144 Created 242 atoms create_atoms CPU = 9.29832e-05 secs 242 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 27 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 476 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/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 ghost atom cutoff = 6 binsize = 3, bins = 3 27 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1654.6706 0 -1654.6706 15331.255 61 0 -1677.6857 0 -1677.6857 -4381.7804 Loop time of 0.770471 on 1 procs for 61 steps with 476 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1654.67061823 -1677.68410274 -1677.68568846 Force two-norm initial, final = 49.0218 0.125434 Force max component initial, final = 14.9787 0.0276291 Final line search alpha, max atom move = 1 0.0276291 Iterations, force evaluations = 61 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76524 | 0.76524 | 0.76524 | 0.0 | 99.32 Neigh | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.20 Comm | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001677 | | | 0.22 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18370 ave 18370 max 18370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36740 ave 36740 max 36740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36740 Ave neighs/atom = 77.1849 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -1677.6857 0 -1677.6857 -4381.7804 5693.071 64 0 -1677.7181 0 -1677.7181 375.40089 5673.8822 Loop time of 0.0440261 on 1 procs for 3 steps with 476 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1677.68568846 -1677.71803832 -1677.71805485 Force two-norm initial, final = 26.8856 0.167491 Force max component initial, final = 20.4325 0.0609908 Final line search alpha, max atom move = 0.00425888 0.000259753 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04353 | 0.04353 | 0.04353 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003922 | | | 0.89 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2593 ave 2593 max 2593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36728 ave 36728 max 36728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36728 Ave neighs/atom = 77.1597 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 27 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.864 | 9.864 | 9.864 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1677.7181 0 -1677.7181 375.40089 Loop time of 9.53674e-07 on 1 procs for 0 steps with 476 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36728 ave 36728 max 36728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36728 Ave neighs/atom = 77.1597 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.864 | 9.864 | 9.864 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1677.7181 -1677.7181 8.0825854 79.317466 8.850365 375.40089 375.40089 -17.196939 1131.4508 11.948762 2.2816731 294.07349 Loop time of 9.53674e-07 on 1 procs for 0 steps with 476 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36728 ave 36728 max 36728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36728 Ave neighs/atom = 77.1597 Neighbor list builds = 0 Dangerous builds = 0 476 -1677.71805484546 eV 2.28167307117263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00