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_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -38.5311 0) to (27.243 38.5311 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.21333 6.08329 5.10309 Created 458 atoms create_atoms CPU = 0.000458002 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.21333 6.08329 5.10309 Created 458 atoms create_atoms CPU = 0.000274897 secs 458 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 = 10 26 2 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 12 atoms, new total = 904 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 = 10 26 2 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) = 11.86 | 11.86 | 11.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3802.1126 0 -3802.1126 2633.3875 262 0 -3856.0775 0 -3856.0775 -13196.633 Loop time of 6.036 on 1 procs for 262 steps with 904 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 = -3802.11255331 -3856.07393702 -3856.07745376 Force two-norm initial, final = 33.0036 0.154921 Force max component initial, final = 9.71346 0.0305057 Final line search alpha, max atom move = 1 0.0305057 Iterations, force evaluations = 262 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9961 | 5.9961 | 5.9961 | 0.0 | 99.34 Neigh | 0.012375 | 0.012375 | 0.012375 | 0.0 | 0.21 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01222 | | | 0.20 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32338 ave 32338 max 32338 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64676 ave 64676 max 64676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64676 Ave neighs/atom = 71.5442 Neighbor list builds = 6 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 : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.86 | 11.86 | 11.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -3856.0775 0 -3856.0775 -13196.633 10713.467 271 0 -3856.5402 0 -3856.5402 -3972.1767 10654.97 Loop time of 0.142124 on 1 procs for 9 steps with 904 atoms 105.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3856.07745376 -3856.54010943 -3856.54017045 Force two-norm initial, final = 124.542 0.523956 Force max component initial, final = 122.929 0.446789 Final line search alpha, max atom move = 0.000643104 0.000287331 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14066 | 0.14066 | 0.14066 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001171 | | | 0.82 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32250 ave 32250 max 32250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64500 ave 64500 max 64500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64500 Ave neighs/atom = 71.3496 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 = 10 26 2 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) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3856.5402 0 -3856.5402 -3972.1767 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32376 ave 32376 max 32376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64752 ave 64752 max 64752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64752 Ave neighs/atom = 71.6283 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) = 10.73 | 10.73 | 10.73 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 -3856.5402 -3856.5402 27.029192 77.062175 5.1153801 -3972.1767 -3972.1767 -14.160285 -11969.715 67.344923 2.3685427 4113.3575 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4339 ave 4339 max 4339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32376 ave 32376 max 32376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64752 ave 64752 max 64752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64752 Ave neighs/atom = 71.6283 Neighbor list builds = 0 Dangerous builds = 0 904 -3856.54017045467 eV 2.36854266317675 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06