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 -33.2509 0) to (11.755 33.2509 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84028 4.88942 4.03192 Created 138 atoms create_atoms CPU = 0.000256062 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84028 4.88942 4.03192 Created 138 atoms create_atoms CPU = 0.000109911 secs 138 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 = 4 23 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 6 atoms, new total = 270 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 = 4 23 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) = 10.49 | 10.49 | 10.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1128.977 0 -1128.977 23252.779 45 0 -1151.9465 0 -1151.9465 -3197.8833 Loop time of 0.249532 on 1 procs for 45 steps with 270 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1128.97699043 -1151.94549463 -1151.94654365 Force two-norm initial, final = 51.3993 0.105693 Force max component initial, final = 13.3402 0.0246715 Final line search alpha, max atom move = 1 0.0246715 Iterations, force evaluations = 45 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2475 | 0.2475 | 0.2475 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007894 | | | 0.32 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2314 ave 2314 max 2314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8722 ave 8722 max 8722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17444 ave 17444 max 17444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17444 Ave neighs/atom = 64.6074 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -1151.9465 0 -1151.9465 -3197.8833 3151.8665 49 0 -1151.9686 0 -1151.9686 -729.96537 3147.3075 Loop time of 0.0174761 on 1 procs for 4 steps with 270 atoms 114.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1151.94654365 -1151.96858295 -1151.96858661 Force two-norm initial, final = 14.7845 0.133863 Force max component initial, final = 14.4924 0.0571881 Final line search alpha, max atom move = 0.00737015 0.000421485 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01715 | 0.01715 | 0.01715 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002456 | | | 1.41 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2286 ave 2286 max 2286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17424 ave 17424 max 17424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17424 Ave neighs/atom = 64.5333 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 = 4 23 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) = 9.36 | 9.36 | 9.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1151.9686 0 -1151.9686 -729.96537 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17424 ave 17424 max 17424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17424 Ave neighs/atom = 64.5333 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) = 9.36 | 9.36 | 9.36 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 -1151.9686 -1151.9686 11.770533 66.501878 4.0207693 -729.96537 -729.96537 -29.150865 -2137.4918 -23.253415 2.2695793 212.74804 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17424 ave 17424 max 17424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17424 Ave neighs/atom = 64.5333 Neighbor list builds = 0 Dangerous builds = 0 270 -1151.96858660892 eV 2.26957925438317 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00