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 -43.6044 0) to (53.3999 43.6044 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12054 5.37544 5.89254 Created 1754 atoms create_atoms CPU = 0.000739098 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12054 5.37544 5.89254 Created 1754 atoms create_atoms CPU = 0.000613928 secs 1754 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 = 18 30 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 64 atoms, new total = 3444 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 = 18 30 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) = 17.03 | 17.03 | 17.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14489.155 0 -14489.155 -5168.4864 253 0 -14647.146 0 -14647.146 -25134.706 Loop time of 21.9593 on 1 procs for 253 steps with 3444 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 = -14489.154509 -14647.132328 -14647.1456199 Force two-norm initial, final = 41.9922 0.336539 Force max component initial, final = 6.22816 0.0741233 Final line search alpha, max atom move = 1 0.0741233 Iterations, force evaluations = 253 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.856 | 21.856 | 21.856 | 0.0 | 99.53 Neigh | 0.04534 | 0.04534 | 0.04534 | 0.0 | 0.21 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03341 | | | 0.15 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7727 ave 7727 max 7727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128324 ave 128324 max 128324 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256648 ave 256648 max 256648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256648 Ave neighs/atom = 74.5203 Neighbor list builds = 5 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 : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.03 | 17.03 | 17.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -14647.146 0 -14647.146 -25134.706 41161.819 285 0 -14670.133 0 -14670.133 10618.127 40257.911 Loop time of 1.674 on 1 procs for 32 steps with 3444 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14647.1456199 -14670.1192182 -14670.1331814 Force two-norm initial, final = 1562.28 49.5524 Force max component initial, final = 1535.72 35.3593 Final line search alpha, max atom move = 0.0247314 0.874483 Iterations, force evaluations = 32 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6536 | 1.6536 | 1.6536 | 0.0 | 98.78 Neigh | 0.009551 | 0.009551 | 0.009551 | 0.0 | 0.57 Comm | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009081 | | | 0.54 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723 ave 7723 max 7723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129080 ave 129080 max 129080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258160 ave 258160 max 258160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258160 Ave neighs/atom = 74.9593 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 = 18 30 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) = 15.9 | 15.9 | 15.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14670.133 0 -14670.133 10618.127 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3444 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: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7665 ave 7665 max 7665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129146 ave 129146 max 129146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258292 ave 258292 max 258292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258292 Ave neighs/atom = 74.9977 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) = 15.9 | 15.9 | 15.9 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 -14670.133 -14670.133 51.724683 87.208845 8.9246843 10618.127 10618.127 1363.0765 29097.738 1393.5649 2.3097254 11585.915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3444 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: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7665 ave 7665 max 7665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129146 ave 129146 max 129146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258292 ave 258292 max 258292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258292 Ave neighs/atom = 74.9977 Neighbor list builds = 0 Dangerous builds = 0 3444 -14670.1331813777 eV 2.30972539927191 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23