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 -30.4432 0) to (17.5747 30.4432 4.93808) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62493 4.27233 4.93808 Created 230 atoms create_atoms CPU = 0.000246048 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62493 4.27233 4.93808 Created 230 atoms create_atoms CPU = 0.000118971 secs 230 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 = 6 21 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 4 atoms, new total = 456 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 = 6 21 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) = 10.86 | 10.86 | 10.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1907.1224 0 -1907.1224 32838.66 44 0 -1945.7766 0 -1945.7766 8134.7076 Loop time of 0.383312 on 1 procs for 44 steps with 456 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1907.12240482 -1945.774637 -1945.77655779 Force two-norm initial, final = 82.8012 0.126663 Force max component initial, final = 24.9452 0.0190644 Final line search alpha, max atom move = 1 0.0190644 Iterations, force evaluations = 44 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38083 | 0.38083 | 0.38083 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001038 | | | 0.27 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2764 ave 2764 max 2764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14876 ave 14876 max 14876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29752 ave 29752 max 29752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29752 Ave neighs/atom = 65.2456 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.86 | 10.86 | 10.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1945.7766 0 -1945.7766 8134.7076 5284.0532 48 0 -1945.8344 0 -1945.8344 1416.4361 5304.5515 Loop time of 0.0270958 on 1 procs for 4 steps with 456 atoms 110.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1945.77655779 -1945.83423421 -1945.83441281 Force two-norm initial, final = 39.3268 0.133534 Force max component initial, final = 33.9499 0.0183871 Final line search alpha, max atom move = 0.000642218 1.18085e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026718 | 0.026718 | 0.026718 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002863 | | | 1.06 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2704 ave 2704 max 2704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14890 ave 14890 max 14890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29780 ave 29780 max 29780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29780 Ave neighs/atom = 65.307 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 = 6 21 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) = 9.738 | 9.738 | 9.738 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1945.8344 0 -1945.8344 1416.4361 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14866 ave 14866 max 14866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29732 ave 29732 max 29732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29732 Ave neighs/atom = 65.2018 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) = 9.738 | 9.738 | 9.738 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 -1945.8344 -1945.8344 17.594041 60.886403 4.9517963 1416.4361 1416.4361 0.77512738 4252.139 -3.6057771 2.3132557 361.75063 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2691 ave 2691 max 2691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14866 ave 14866 max 14866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29732 ave 29732 max 29732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29732 Ave neighs/atom = 65.2018 Neighbor list builds = 0 Dangerous builds = 0 456 -1945.83441281087 eV 2.31325565530883 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00