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 -32.2582 0) to (4.03192 32.2582 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 4.03192 2.851 Created 34 atoms create_atoms CPU = 0.0001688 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 4.03192 2.851 Created 34 atoms create_atoms CPU = 2.90871e-05 secs 34 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 = 2 22 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 4 atoms, new total = 64 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 = 2 22 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 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.55984 0 -274.55984 -152.3353 1 0 -274.55995 0 -274.55995 -153.01079 Loop time of 0.0024879 on 1 procs for 1 steps with 64 atoms 401.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -274.559841446 -274.559841446 -274.559945443 Force two-norm initial, final = 0.0491648 0.0155525 Force max component initial, final = 0.0244356 0.00756035 Final line search alpha, max atom move = 1 0.00756035 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00243 | 0.00243 | 0.00243 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.028e-05 | | | 1.22 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1361 ave 1361 max 1361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4096 Ave neighs/atom = 64 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -274.55995 0 -274.55995 -153.01079 741.6176 2 0 -274.55995 0 -274.55995 -69.843244 741.58203 Loop time of 0.00237203 on 1 procs for 1 steps with 64 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -274.559945443 -274.559945443 -274.559946566 Force two-norm initial, final = 0.0613735 0.0218759 Force max component initial, final = 0.051938 0.0149441 Final line search alpha, max atom move = 0.0192537 0.00028773 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022731 | 0.0022731 | 0.0022731 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5511e-05 | 2.5511e-05 | 2.5511e-05 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.343e-05 | | | 3.10 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1361 ave 1361 max 1361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4096 Ave neighs/atom = 64 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 = 2 22 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) = 8.879 | 8.879 | 8.879 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.55995 0 -274.55995 -69.843244 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1361 ave 1361 max 1361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4096 Ave neighs/atom = 64 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) = 8.879 | 8.879 | 8.879 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 -274.55995 -274.55995 4.031854 64.516468 2.850912 -69.843244 -69.843244 32.285983 -233.39352 -8.4221905 2.4689849 2.0017547e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1361 ave 1361 max 1361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4096 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 64 -274.559946566039 eV 2.46898491192523 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00