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 -62.7039 0) to (25.5973 62.7039 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.14334 5.43402 5.91144 Created 1205 atoms create_atoms CPU = 0.000662088 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.14334 5.43402 5.91144 Created 1205 atoms create_atoms CPU = 0.000519037 secs 1205 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 = 9 42 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 26 atoms, new total = 2384 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 = 9 42 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) = 14.67 | 14.67 | 14.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8389.1188 0 -8389.1188 2513.05 26 0 -8418.9291 0 -8418.9291 -6470.8609 Loop time of 1.29534 on 1 procs for 26 steps with 2384 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8389.11883958 -8418.92175987 -8418.92910304 Force two-norm initial, final = 31.179 0.228603 Force max component initial, final = 4.88178 0.0301901 Final line search alpha, max atom move = 1 0.0301901 Iterations, force evaluations = 26 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002184 | | | 0.17 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881 ave 6881 max 6881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92176 ave 92176 max 92176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184352 ave 184352 max 184352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184352 Ave neighs/atom = 77.3289 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.67 | 14.67 | 14.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -8418.9291 0 -8418.9291 -6470.8609 28464.4 29 0 -8419.1336 0 -8419.1336 -1093.475 28356.405 Loop time of 0.1512 on 1 procs for 3 steps with 2384 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8418.92910304 -8419.12972437 -8419.13357561 Force two-norm initial, final = 150.903 6.77729 Force max component initial, final = 120.639 6.77199 Final line search alpha, max atom move = 5.66717e-05 0.00038378 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15018 | 0.15018 | 0.15018 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008039 | | | 0.53 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881 ave 6881 max 6881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92169 ave 92169 max 92169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184338 ave 184338 max 184338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184338 Ave neighs/atom = 77.323 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 = 9 42 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) = 13.55 | 13.55 | 13.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8419.1336 0 -8419.1336 -1093.475 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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 | | 1.907e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881 ave 6881 max 6881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92200 ave 92200 max 92200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184400 ave 184400 max 184400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184400 Ave neighs/atom = 77.349 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) = 13.55 | 13.55 | 13.55 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 -8419.1336 -8419.1336 25.562393 125.40772 8.8455612 -1093.475 -1093.475 382.10572 -3669.5038 6.9730229 2.4138941 872.67035 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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 | | 1.907e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881 ave 6881 max 6881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92200 ave 92200 max 92200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184400 ave 184400 max 184400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184400 Ave neighs/atom = 77.349 Neighbor list builds = 0 Dangerous builds = 0 2384 -8419.13357561167 eV 2.41389409216804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01