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 -45.9738 0) to (22.9855 45.9738 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.18261 3.18261 2.851 Created 261 atoms create_atoms CPU = 0.000238895 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.18261 3.18261 2.851 Created 261 atoms create_atoms CPU = 8.39233e-05 secs 261 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 = 8 31 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 6 atoms, new total = 516 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 = 8 31 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2172.6161 0 -2172.6161 14874.774 73 0 -2206.6198 0 -2206.6198 -7853.4393 Loop time of 0.653886 on 1 procs for 73 steps with 516 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2172.61608642 -2206.61775994 -2206.61975577 Force two-norm initial, final = 114.036 0.122529 Force max component initial, final = 48.5778 0.0138961 Final line search alpha, max atom move = 1 0.0138961 Iterations, force evaluations = 73 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64585 | 0.64585 | 0.64585 | 0.0 | 98.77 Neigh | 0.0023401 | 0.0023401 | 0.0023401 | 0.0 | 0.36 Comm | 0.0035441 | 0.0035441 | 0.0035441 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002152 | | | 0.33 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3909 ave 3909 max 3909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16576 ave 16576 max 16576 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33152 ave 33152 max 33152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33152 Ave neighs/atom = 64.2481 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -2206.6198 0 -2206.6198 -7853.4393 6025.4841 79 0 -2206.7516 0 -2206.7516 293.09176 5996.7832 Loop time of 0.0531349 on 1 procs for 6 steps with 516 atoms 112.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2206.61975577 -2206.75074077 -2206.75161557 Force two-norm initial, final = 54.9696 1.8989 Force max component initial, final = 50.6619 1.79231 Final line search alpha, max atom move = 0.000304793 0.000546283 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05226 | 0.05226 | 0.05226 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006518 | | | 1.23 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16559 ave 16559 max 16559 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33118 ave 33118 max 33118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33118 Ave neighs/atom = 64.1822 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 = 8 31 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) = 9.777 | 9.777 | 9.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2206.7516 0 -2206.7516 293.09176 Loop time of 2.14577e-06 on 1 procs for 0 steps with 516 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: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16574 ave 16574 max 16574 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33148 ave 33148 max 33148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33148 Ave neighs/atom = 64.2403 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) = 9.777 | 9.777 | 9.777 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 -2206.7516 -2206.7516 22.99463 91.94769 2.8362931 293.09176 293.09176 -162.09411 1517.7546 -476.38523 2.3527808 234.61727 Loop time of 1.19209e-06 on 1 procs for 0 steps with 516 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 | | 1.192e-06 | | |100.00 Nlocal: 516 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16574 ave 16574 max 16574 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33148 ave 33148 max 33148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33148 Ave neighs/atom = 64.2403 Neighbor list builds = 0 Dangerous builds = 0 516 -2206.7516155736 eV 2.35278075549709 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00