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 -42.0848 0) to (14.8779 42.0848 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.12621 6.1884 5.10309 Created 274 atoms create_atoms CPU = 0.000334024 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.12621 6.1884 5.10309 Created 274 atoms create_atoms CPU = 0.000216961 secs 274 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 = 5 29 2 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 12 atoms, new total = 536 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 = 5 29 2 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) = 11.17 | 11.17 | 11.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2259.9459 0 -2259.9459 -6197.8934 170 0 -2276.0868 0 -2276.0868 -20418.833 Loop time of 2.32636 on 1 procs for 170 steps with 536 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2259.9458828 -2276.08466769 -2276.08677857 Force two-norm initial, final = 10.8593 0.126656 Force max component initial, final = 4.5072 0.0180989 Final line search alpha, max atom move = 1 0.0180989 Iterations, force evaluations = 170 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3094 | 2.3094 | 2.3094 | 0.0 | 99.27 Neigh | 0.0044999 | 0.0044999 | 0.0044999 | 0.0 | 0.19 Comm | 0.0074129 | 0.0074129 | 0.0074129 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005098 | | | 0.22 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3300 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20340 ave 20340 max 20340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40680 ave 40680 max 40680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40680 Ave neighs/atom = 75.8955 Neighbor list builds = 3 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 : 170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170 0 -2276.0868 0 -2276.0868 -20418.833 6390.4384 183 0 -2276.7957 0 -2276.7957 -2565.4646 6320.6423 Loop time of 0.12334 on 1 procs for 13 steps with 536 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2276.08677857 -2276.7955905 -2276.79568709 Force two-norm initial, final = 129.492 0.734052 Force max component initial, final = 121.223 0.664791 Final line search alpha, max atom move = 0.000791194 0.000525979 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1219 | 0.1219 | 0.1219 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001132 | | | 0.92 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20304 ave 20304 max 20304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40608 ave 40608 max 40608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40608 Ave neighs/atom = 75.7612 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 = 5 29 2 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2276.7957 0 -2276.7957 -2565.4646 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40700 ave 40700 max 40700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40700 Ave neighs/atom = 75.9328 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) = 10.05 | 10.05 | 10.05 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 -2276.7957 -2276.7957 14.700161 84.169521 5.1083926 -2565.4646 -2565.4646 42.310443 -7907.3928 168.68853 2.3312532 841.59513 Loop time of 1.90735e-06 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20350 ave 20350 max 20350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40700 ave 40700 max 40700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40700 Ave neighs/atom = 75.9328 Neighbor list builds = 0 Dangerous builds = 0 536 -2276.79568708972 eV 2.33125320670902 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02