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 = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -47.8748 0) to (29.315 47.8748 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33 5.43991 5.89254 Created 1072 atoms create_atoms CPU = 0.000540972 secs 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33 5.43991 5.89254 Created 1072 atoms create_atoms CPU = 0.000379086 secs 1072 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 = 10 32 3 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 33 atoms, new total = 2111 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 = 10 32 3 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) = 14.16 | 14.16 | 14.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8958.0227 0 -8958.0227 2880.0484 19 0 -8970.6565 0 -8970.6565 927.9522 Loop time of 0.914889 on 1 procs for 19 steps with 2111 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8958.02268461 -8970.64807415 -8970.65645061 Force two-norm initial, final = 17.0326 0.247259 Force max component initial, final = 3.19878 0.0270236 Final line search alpha, max atom move = 1 0.0270236 Iterations, force evaluations = 19 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91191 | 0.91191 | 0.91191 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001669 | | | 0.18 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6019 ave 6019 max 6019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82062 ave 82062 max 82062 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164124 ave 164124 max 164124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164124 Ave neighs/atom = 77.747 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.16 | 14.16 | 14.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -8970.6565 0 -8970.6565 927.9522 24809.68 20 0 -8970.6629 0 -8970.6629 1856.2101 24795.991 Loop time of 0.0862288 on 1 procs for 1 steps with 2111 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8970.65645061 -8970.65645061 -8970.66293507 Force two-norm initial, final = 21.4601 10.8023 Force max component initial, final = 21.387 10.7655 Final line search alpha, max atom move = 4.67574e-05 0.000503368 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085731 | 0.085731 | 0.085731 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003948 | | | 0.46 Nlocal: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81891 ave 81891 max 81891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163782 ave 163782 max 163782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163782 Ave neighs/atom = 77.585 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 = 10 32 3 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) = 13.04 | 13.04 | 13.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8970.6629 0 -8970.6629 1856.2101 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2111 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: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81891 ave 81891 max 81891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163782 ave 163782 max 163782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163782 Ave neighs/atom = 77.585 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) = 13.04 | 13.04 | 13.04 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 -8970.6629 -8970.6629 29.297398 95.749658 8.8392453 1856.2101 1856.2101 55.195413 4817.7926 695.64231 2.3713133 493.41913 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2111 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: 2111 ave 2111 max 2111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81891 ave 81891 max 81891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163782 ave 163782 max 163782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163782 Ave neighs/atom = 77.585 Neighbor list builds = 0 Dangerous builds = 0 2111 -8970.66293507339 eV 2.37131331479376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01