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 -53.5747 0) to (43.7406 53.5747 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.39268 5.13696 5.91144 Created 1759 atoms create_atoms CPU = 0.000777006 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.39268 5.13696 5.91144 Created 1759 atoms create_atoms CPU = 0.000581026 secs 1759 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 = 15 36 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 46 atoms, new total = 3472 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 = 15 36 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) = 17.16 | 17.16 | 17.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12176.954 0 -12176.954 4124.4334 55 0 -12246.448 0 -12246.448 -6714.8163 Loop time of 4.76474 on 1 procs for 55 steps with 3472 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12176.9543529 -12246.4370896 -12246.4482141 Force two-norm initial, final = 70.1163 0.297667 Force max component initial, final = 11.6174 0.0337001 Final line search alpha, max atom move = 1 0.0337001 Iterations, force evaluations = 55 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7416 | 4.7416 | 4.7416 | 0.0 | 99.51 Neigh | 0.010553 | 0.010553 | 0.010553 | 0.0 | 0.22 Comm | 0.0056102 | 0.0056102 | 0.0056102 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006967 | | | 0.15 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269 ave 8269 max 8269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134327 ave 134327 max 134327 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268654 ave 268654 max 268654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268654 Ave neighs/atom = 77.3773 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.17 | 17.17 | 17.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -12246.448 0 -12246.448 -6714.8163 41558.433 59 0 -12246.835 0 -12246.835 -699.88624 41381.09 Loop time of 0.244487 on 1 procs for 4 steps with 3472 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12246.4482141 -12246.8318553 -12246.8353056 Force two-norm initial, final = 247.523 0.386209 Force max component initial, final = 191.861 0.0481464 Final line search alpha, max atom move = 7.25036e-05 3.49079e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24291 | 0.24291 | 0.24291 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001287 | | | 0.53 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134320 ave 134320 max 134320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268640 ave 268640 max 268640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268640 Ave neighs/atom = 77.3733 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 = 15 36 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) = 16.04 | 16.04 | 16.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12246.835 0 -12246.835 -699.88624 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134372 ave 134372 max 134372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268744 ave 268744 max 268744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268744 Ave neighs/atom = 77.4032 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) = 16.04 | 16.04 | 16.04 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 -12246.835 -12246.835 43.612778 107.14946 8.8551964 -699.88624 -699.88624 -0.43018197 -2098.6936 -0.53489295 2.296754 1535.6764 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134372 ave 134372 max 134372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268744 ave 268744 max 268744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268744 Ave neighs/atom = 77.4032 Neighbor list builds = 0 Dangerous builds = 0 3472 -12246.8353055849 eV 2.29675400147306 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05