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 -33.2509 0) to (16.624 33.2509 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.91154 3.91154 2.851 Created 138 atoms create_atoms CPU = 0.00018692 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.91154 3.91154 2.851 Created 138 atoms create_atoms CPU = 4.98295e-05 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 = 6 23 1 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 = 268 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 23 1 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) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1137.7602 0 -1137.7602 -4810.1804 26 0 -1142.8176 0 -1142.8176 -15537.966 Loop time of 0.168715 on 1 procs for 26 steps with 268 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1137.76020006 -1142.81661278 -1142.81756245 Force two-norm initial, final = 8.06688 0.0795154 Force max component initial, final = 2.78189 0.0122379 Final line search alpha, max atom move = 1 0.0122379 Iterations, force evaluations = 26 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16731 | 0.16731 | 0.16731 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005083 | | | 0.30 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2751 ave 2751 max 2751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8596 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17192 ave 17192 max 17192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17192 Ave neighs/atom = 64.1493 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.41 | 10.41 | 10.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -1142.8176 0 -1142.8176 -15537.966 3151.8669 38 0 -1143.0561 0 -1143.0561 -206.1335 3121.8623 Loop time of 0.0558381 on 1 procs for 12 steps with 268 atoms 107.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1142.81756245 -1143.05597627 -1143.05607316 Force two-norm initial, final = 48.8214 0.307479 Force max component initial, final = 44.9452 0.170897 Final line search alpha, max atom move = 0.00197364 0.000337289 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054772 | 0.054772 | 0.054772 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000819 | | | 1.47 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8620 ave 8620 max 8620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17240 ave 17240 max 17240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17240 Ave neighs/atom = 64.3284 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 23 1 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) = 9.289 | 9.289 | 9.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1143.0561 0 -1143.0561 -206.1335 Loop time of 1.90735e-06 on 1 procs for 0 steps with 268 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 | | 1.907e-06 | | |100.00 Nlocal: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8632 ave 8632 max 8632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17264 ave 17264 max 17264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17264 Ave neighs/atom = 64.4179 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) = 9.289 | 9.289 | 9.289 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 -1143.0561 -1143.0561 16.652869 66.501881 2.8189719 -206.1335 -206.1335 52.632482 -757.75403 86.721058 2.3049105 196.10929 Loop time of 9.53674e-07 on 1 procs for 0 steps with 268 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: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2729 ave 2729 max 2729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8632 ave 8632 max 8632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17264 ave 17264 max 17264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17264 Ave neighs/atom = 64.4179 Neighbor list builds = 0 Dangerous builds = 0 268 -1143.05607316141 eV 2.30491050047617 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00