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 = 2.851 2.851 2.851 Created orthogonal box = (0 -31.234 0) to (6.37503 31.234 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.82502 4.16415 4.65566 Created 122 atoms create_atoms CPU = 0.00016284 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.82502 4.16415 4.65566 Created 122 atoms create_atoms CPU = 3.79086e-05 secs 122 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 21 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 = 236 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 21 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) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -998.95045 0 -998.95045 -4343.5256 40 0 -1006.5494 0 -1006.5494 -19028.764 Loop time of 0.168212 on 1 procs for 40 steps with 236 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -998.950452053 -1006.54859867 -1006.54944162 Force two-norm initial, final = 11.5942 0.0851413 Force max component initial, final = 3.05661 0.0127218 Final line search alpha, max atom move = 1 0.0127218 Iterations, force evaluations = 40 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1669 | 0.1669 | 0.1669 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005519 | | | 0.33 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7554 ave 7554 max 7554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15108 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 64.0169 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1006.5494 0 -1006.5494 -19028.764 2781.0741 48 0 -1006.7483 0 -1006.7483 -1485.7814 2751.9549 Loop time of 0.0239711 on 1 procs for 8 steps with 236 atoms 125.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1006.54944162 -1006.74821677 -1006.74834279 Force two-norm initial, final = 51.3984 0.181546 Force max component initial, final = 41.9768 0.0365239 Final line search alpha, max atom move = 0.00115339 4.21262e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023534 | 0.023534 | 0.023534 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003314 | | | 1.38 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1939 ave 1939 max 1939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7596 ave 7596 max 7596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 64.3729 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 21 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) = 9.445 | 9.445 | 9.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1006.7483 0 -1006.7483 -1485.7814 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1951 ave 1951 max 1951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7614 ave 7614 max 7614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 64.5254 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) = 9.445 | 9.445 | 9.445 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 -1006.7483 -1006.7483 6.3512159 62.467983 6.9362854 -1485.7814 -1485.7814 -19.899105 -4443.9007 6.4554658 2.3064715 269.29955 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1951 ave 1951 max 1951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7614 ave 7614 max 7614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15228 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 64.5254 Neighbor list builds = 0 Dangerous builds = 0 236 -1006.74834279285 eV 2.3064715141174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00