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 -42.1938 0) to (34.4488 42.1938 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.24711 4.04571 4.65566 Created 877 atoms create_atoms CPU = 0.000433922 secs 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.24711 4.04571 4.65566 Created 877 atoms create_atoms CPU = 0.00031805 secs 877 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 = 12 29 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 = 1728 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 = 12 29 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) = 13.36 | 13.36 | 13.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7317.0862 0 -7317.0862 1080.1212 42 0 -7377.0762 0 -7377.0762 -14803.532 Loop time of 1.27351 on 1 procs for 42 steps with 1728 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7317.08616408 -7377.06944824 -7377.07623684 Force two-norm initial, final = 78.4731 0.250892 Force max component initial, final = 23.5658 0.0369299 Final line search alpha, max atom move = 1 0.0369299 Iterations, force evaluations = 42 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 99.19 Neigh | 0.0049479 | 0.0049479 | 0.0049479 | 0.0 | 0.39 Comm | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002862 | | | 0.22 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5332 ave 5332 max 5332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55711 ave 55711 max 55711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111422 ave 111422 max 111422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111422 Ave neighs/atom = 64.4803 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -7377.0762 0 -7377.0762 -14803.532 20301.359 47 0 -7377.7472 0 -7377.7472 -2476.3086 20152.985 Loop time of 0.139545 on 1 procs for 5 steps with 1728 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7377.07623684 -7377.74331991 -7377.74716302 Force two-norm initial, final = 257.021 5.91968 Force max component initial, final = 198.515 5.90141 Final line search alpha, max atom move = 6.06245e-05 0.00035777 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13832 | 0.13832 | 0.13832 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001006 | | | 0.72 Nlocal: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5343 ave 5343 max 5343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55638 ave 55638 max 55638 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111276 ave 111276 max 111276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111276 Ave neighs/atom = 64.3958 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 = 12 29 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) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7377.7472 0 -7377.7472 -2476.3086 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1728 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5343 ave 5343 max 5343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55704 ave 55704 max 55704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111408 ave 111408 max 111408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111408 Ave neighs/atom = 64.4722 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) = 12.25 | 12.25 | 12.25 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 -7377.7472 -7377.7472 34.29501 84.387597 6.9635361 -2476.3086 -2476.3086 23.729424 -7920.4809 467.82551 2.2788546 1199.019 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1728 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: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5343 ave 5343 max 5343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55704 ave 55704 max 55704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111408 ave 111408 max 111408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111408 Ave neighs/atom = 64.4722 Neighbor list builds = 0 Dangerous builds = 0 1728 -7377.74716301847 eV 2.27885456071985 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01