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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -69.0295 0) to (34.5129 69.0295 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04122 5.04122 3.65836 Created 714 atoms create_atoms CPU = 0.00036788 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04122 5.04122 3.65836 Created 714 atoms create_atoms CPU = 0.000236034 secs 714 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 5 atoms, new total = 1423 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5633.0657 0 -5633.0657 11611.731 226 0 -5691.9872 0 -5691.9872 -1020.209 Loop time of 2.53241 on 1 procs for 226 steps with 1423 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5633.06571915 -5691.98223282 -5691.98715096 Force two-norm initial, final = 42.8919 0.254389 Force max component initial, final = 10.7849 0.0898471 Final line search alpha, max atom move = 1 0.0898471 Iterations, force evaluations = 226 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4842 | 2.4842 | 2.4842 | 0.0 | 98.10 Neigh | 0.009645 | 0.009645 | 0.009645 | 0.0 | 0.38 Comm | 0.024591 | 0.024591 | 0.024591 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01397 | | | 0.55 Nlocal: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9842 ave 9842 max 9842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98389 ave 98389 max 98389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98389 Ave neighs/atom = 69.142 Neighbor list builds = 4 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 : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226 0 -5691.9872 0 -5691.9872 -1020.209 17431.471 261 0 -5701.1105 0 -5701.1105 -14498.663 17690.54 Loop time of 0.206078 on 1 procs for 35 steps with 1423 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5691.98715096 -5701.10944158 -5701.11050086 Force two-norm initial, final = 458.346 4.22698 Force max component initial, final = 441.061 3.10743 Final line search alpha, max atom move = 0.00076012 0.00236202 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19761 | 0.19761 | 0.19761 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006619 | | | 3.21 Nlocal: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9842 ave 9842 max 9842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98565 ave 98565 max 98565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98565 Ave neighs/atom = 69.2656 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 38 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) compute pair/local, occasional, copy from (1) 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) = 6.131 | 6.131 | 6.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5701.1105 0 -5701.1105 -14498.663 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1423 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: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9887 ave 9887 max 9887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98960 ave 98960 max 98960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98960 Ave neighs/atom = 69.5432 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) = 6.131 | 6.131 | 6.131 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 -5701.1105 -5701.1105 33.862749 138.05909 3.7840238 -14498.663 -14498.663 144.16871 -43349.062 -291.09657 2.2479811 599.276 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1423 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: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9887 ave 9887 max 9887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98960 ave 98960 max 98960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197920 ave 197920 max 197920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197920 Ave neighs/atom = 139.086 Neighbor list builds = 0 Dangerous builds = 0 1423 -5701.11050086077 eV 2.24798107147023 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03