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 -37.8491 0) to (46.3511 37.8491 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89923 5.5048 5.89254 Created 1323 atoms create_atoms CPU = 0.000688076 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89923 5.5048 5.89254 Created 1323 atoms create_atoms CPU = 0.000539064 secs 1323 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 = 16 26 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 48 atoms, new total = 2598 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 = 16 26 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) = 15.6 | 15.6 | 15.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10909.997 0 -10909.997 -2524.8891 538 0 -11088.994 0 -11088.994 -25288.403 Loop time of 36.5632 on 1 procs for 538 steps with 2598 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10909.9973843 -11088.9845184 -11088.9942659 Force two-norm initial, final = 50.215 0.268827 Force max component initial, final = 7.26662 0.0462877 Final line search alpha, max atom move = 1 0.0462877 Iterations, force evaluations = 538 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.392 | 36.392 | 36.392 | 0.0 | 99.53 Neigh | 0.070933 | 0.070933 | 0.070933 | 0.0 | 0.19 Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05624 | | | 0.15 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6275 ave 6275 max 6275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90694 ave 90694 max 90694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181388 ave 181388 max 181388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181388 Ave neighs/atom = 69.8183 Neighbor list builds = 9 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 : 538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.6 | 15.6 | 15.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 538 0 -11088.994 0 -11088.994 -25288.403 31012.719 553 0 -11093.521 0 -11093.521 -4878.1766 30629.787 Loop time of 0.489623 on 1 procs for 15 steps with 2598 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11088.9942659 -11093.5194846 -11093.5214732 Force two-norm initial, final = 701.093 3.16494 Force max component initial, final = 660.933 2.36646 Final line search alpha, max atom move = 0.00012095 0.000286224 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48592 | 0.48592 | 0.48592 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003103 | | | 0.63 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6225 ave 6225 max 6225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90494 ave 90494 max 90494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180988 ave 180988 max 180988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180988 Ave neighs/atom = 69.6644 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 = 16 26 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) = 13.71 | 13.71 | 13.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11093.521 0 -11093.521 -4878.1766 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6247 ave 6247 max 6247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90976 ave 90976 max 90976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181952 ave 181952 max 181952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181952 Ave neighs/atom = 70.0354 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) = 13.71 | 13.71 | 13.71 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 -11093.521 -11093.521 45.694836 75.698263 8.8550484 -4878.1766 -4878.1766 98.354808 -14856.896 124.01185 2.3710921 14373.234 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6247 ave 6247 max 6247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90976 ave 90976 max 90976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181952 ave 181952 max 181952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181952 Ave neighs/atom = 70.0354 Neighbor list builds = 0 Dangerous builds = 0 2598 -11093.5214732197 eV 2.37109211727616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37