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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -64.8818 0) to (45.8758 64.8818 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23005 6.00724 5.09731 Created 1299 atoms create_atoms CPU = 0.00104809 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23005 6.00724 5.09731 Created 1299 atoms create_atoms CPU = 0.000880957 secs 1299 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 44 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 15 atoms, new total = 2583 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 44 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) = 16.38 | 16.38 | 16.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10881.856 0 -10881.856 5654.6879 707 0 -11011.413 0 -11011.413 -15552.611 Loop time of 46.4495 on 1 procs for 707 steps with 2583 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 = -10881.8560302 -11011.4025011 -11011.4127636 Force two-norm initial, final = 52.5972 0.324881 Force max component initial, final = 10.1506 0.0778839 Final line search alpha, max atom move = 0.870377 0.0677884 Iterations, force evaluations = 707 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.109 | 46.109 | 46.109 | 0.0 | 99.27 Neigh | 0.1713 | 0.1713 | 0.1713 | 0.0 | 0.37 Comm | 0.093913 | 0.093913 | 0.093913 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07579 | | | 0.16 Nlocal: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9425 ave 9425 max 9425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84311 ave 84311 max 84311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168622 ave 168622 max 168622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168622 Ave neighs/atom = 65.2815 Neighbor list builds = 26 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 : 707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.38 | 16.38 | 16.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 707 0 -11011.413 0 -11011.413 -15552.611 30344.337 733 0 -11027.582 0 -11027.582 12978.332 29800.213 Loop time of 1.08287 on 1 procs for 26 steps with 2583 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 = -11011.4127636 -11027.5815017 -11027.5824879 Force two-norm initial, final = 1260.94 2.04743 Force max component initial, final = 1260.43 1.35567 Final line search alpha, max atom move = 0.000127444 0.000172772 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006989 | | | 0.65 Nlocal: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9423 ave 9423 max 9423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84320 ave 84320 max 84320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168640 ave 168640 max 168640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168640 Ave neighs/atom = 65.2884 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 44 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) = 14.5 | 14.5 | 14.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11027.582 0 -11027.582 12978.332 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2583 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: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9635 ave 9635 max 9635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84674 ave 84674 max 84674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169348 ave 169348 max 169348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169348 Ave neighs/atom = 65.5625 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) = 14.5 | 14.5 | 14.5 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 -11027.582 -11027.582 46.209661 129.76357 4.9697413 12978.332 12978.332 -49.077849 39055.137 -71.061861 2.2893244 3884.2937 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2583 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: 2583 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9635 ave 9635 max 9635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84674 ave 84674 max 84674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169348 ave 169348 max 169348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169348 Ave neighs/atom = 65.5625 Neighbor list builds = 0 Dangerous builds = 0 2583 -11027.5824879444 eV 2.28932443698041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:47