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 -72.2705 0) to (41.7233 72.2705 6.24291) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60462 5.75259 6.24291 Created 1610 atoms create_atoms CPU = 0.00111985 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60462 5.75259 6.24291 Created 1610 atoms create_atoms CPU = 0.000893116 secs 1610 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 = 14 49 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 34 atoms, new total = 3186 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 = 14 49 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) = 17.7 | 17.7 | 17.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13448.731 0 -13448.731 -2756.5269 469 0 -13521.355 0 -13521.355 -19455.341 Loop time of 41.9731 on 1 procs for 469 steps with 3186 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 = -13448.7310589 -13521.3418886 -13521.3549714 Force two-norm initial, final = 28.5466 0.394663 Force max component initial, final = 5.44512 0.0828429 Final line search alpha, max atom move = 1 0.0828429 Iterations, force evaluations = 469 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.737 | 41.737 | 41.737 | 0.0 | 99.44 Neigh | 0.12061 | 0.12061 | 0.12061 | 0.0 | 0.29 Comm | 0.056875 | 0.056875 | 0.056875 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05851 | | | 0.14 Nlocal: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106240 ave 106240 max 106240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212480 ave 212480 max 212480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212480 Ave neighs/atom = 66.6918 Neighbor list builds = 15 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 : 469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.71 | 17.71 | 17.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 469 0 -13521.355 0 -13521.355 -19455.341 37649.241 506 0 -13551.321 0 -13551.321 10646.262 36900.236 Loop time of 1.95739 on 1 procs for 37 steps with 3186 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 = -13521.3549714 -13551.3203608 -13551.3210553 Force two-norm initial, final = 1586.38 3.52847 Force max component initial, final = 1583.57 1.32754 Final line search alpha, max atom move = 0.000127903 0.000169798 Iterations, force evaluations = 37 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9348 | 1.9348 | 1.9348 | 0.0 | 98.85 Neigh | 0.0090108 | 0.0090108 | 0.0090108 | 0.0 | 0.46 Comm | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01114 | | | 0.57 Nlocal: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9833 ave 9833 max 9833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105888 ave 105888 max 105888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211776 ave 211776 max 211776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211776 Ave neighs/atom = 66.4708 Neighbor list builds = 1 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 = 14 49 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) = 16.58 | 16.58 | 16.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13551.321 0 -13551.321 10646.262 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3186 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: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9838 ave 9838 max 9838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105734 ave 105734 max 105734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211468 ave 211468 max 211468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211468 Ave neighs/atom = 66.3741 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) = 16.58 | 16.58 | 16.58 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 -13551.321 -13551.321 40.268903 144.54093 6.3396968 10646.262 10646.262 -55.631586 32008.924 -14.505002 2.1219075 3197.6606 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3186 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: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9838 ave 9838 max 9838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105734 ave 105734 max 105734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211468 ave 211468 max 211468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211468 Ave neighs/atom = 66.3741 Neighbor list builds = 0 Dangerous builds = 0 3186 -13551.321055261 eV 2.12190752816252 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:44