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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_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 -46.3261 0) to (16.3777 46.3261 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46666 3.50934 4.03192 Created 266 atoms create_atoms CPU = 0.000194073 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46666 3.50934 4.03192 Created 266 atoms create_atoms CPU = 7.41482e-05 secs 266 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 31 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 8 atoms, new total = 524 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 31 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2198.7535 0 -2198.7535 21299.921 34 0 -2238.469 0 -2238.469 -6501.346 Loop time of 0.317691 on 1 procs for 34 steps with 524 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2198.75345386 -2238.46729007 -2238.46904463 Force two-norm initial, final = 142.365 0.122698 Force max component initial, final = 49.4505 0.0287282 Final line search alpha, max atom move = 1 0.0287282 Iterations, force evaluations = 34 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31299 | 0.31299 | 0.31299 | 0.0 | 98.52 Neigh | 0.0025561 | 0.0025561 | 0.0025561 | 0.0 | 0.80 Comm | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009062 | | | 0.29 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3071 ave 3071 max 3071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16856 ave 16856 max 16856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33712 ave 33712 max 33712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33712 Ave neighs/atom = 64.3359 Neighbor list builds = 2 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -2238.469 0 -2238.469 -6501.346 6118.1818 37 0 -2238.5123 0 -2238.5123 -689.85158 6096.5352 Loop time of 0.042747 on 1 procs for 3 steps with 524 atoms 117.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2238.46904463 -2238.51227015 -2238.51227765 Force two-norm initial, final = 34.5377 0.33775 Force max component initial, final = 24.7442 0.279531 Final line search alpha, max atom move = 0.0225721 0.0063096 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042059 | 0.042059 | 0.042059 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004973 | | | 1.16 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16868 ave 16868 max 16868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33736 ave 33736 max 33736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33736 Ave neighs/atom = 64.3817 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 31 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) = 9.888 | 9.888 | 9.888 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2238.5123 0 -2238.5123 -689.85158 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16872 ave 16872 max 16872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33744 ave 33744 max 33744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33744 Ave neighs/atom = 64.3969 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) = 9.888 | 9.888 | 9.888 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 -2238.5123 -2238.5123 16.347861 92.652241 4.025003 -689.85158 -689.85158 73.3269 -2106.2932 -36.588413 2.3031475 238.04815 Loop time of 2.14577e-06 on 1 procs for 0 steps with 524 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 | | 2.146e-06 | | |100.00 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16872 ave 16872 max 16872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33744 ave 33744 max 33744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33744 Ave neighs/atom = 64.3969 Neighbor list builds = 0 Dangerous builds = 0 524 -2238.51227765344 eV 2.30314753324864 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00