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 -40.7821 0) to (17.6576 40.7821 6.24291) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.88587 5.09731 6.24291 Created 396 atoms create_atoms CPU = 0.000222921 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.88587 5.09731 6.24291 Created 396 atoms create_atoms CPU = 9.58443e-05 secs 396 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 = 6 28 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 29 atoms, new total = 763 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 = 6 28 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) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3160.9119 0 -3160.9119 21718.556 340 0 -3233.4768 0 -3233.4768 -11452.095 Loop time of 7.29612 on 1 procs for 340 steps with 763 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 = -3160.91192522 -3233.47390221 -3233.47675592 Force two-norm initial, final = 56.7789 0.171647 Force max component initial, final = 10.3747 0.0569437 Final line search alpha, max atom move = 1 0.0569437 Iterations, force evaluations = 340 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.252 | 7.252 | 7.252 | 0.0 | 99.40 Neigh | 0.015363 | 0.015363 | 0.015363 | 0.0 | 0.21 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01376 | | | 0.19 Nlocal: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26102 ave 26102 max 26102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 68.4194 Neighbor list builds = 7 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 : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340 0 -3233.4768 0 -3233.4768 -11452.095 8991.2099 356 0 -3234.6768 0 -3234.6768 -3211.1687 8942.4211 Loop time of 0.191832 on 1 procs for 16 steps with 763 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3233.47675592 -3234.67658493 -3234.67679222 Force two-norm initial, final = 150.409 0.786076 Force max component initial, final = 142.373 0.192778 Final line search alpha, max atom move = 0.000501844 9.67442e-05 Iterations, force evaluations = 16 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18988 | 0.18988 | 0.18988 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001575 | | | 0.82 Nlocal: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25868 ave 25868 max 25868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51736 ave 51736 max 51736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51736 Ave neighs/atom = 67.806 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 = 6 28 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3234.6768 0 -3234.6768 -3211.1687 Loop time of 9.53674e-07 on 1 procs for 0 steps with 763 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: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25977 ave 25977 max 25977 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 68.0917 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) = 10.64 | 10.64 | 10.64 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 -3234.6768 -3234.6768 17.416423 81.564192 6.2950129 -3211.1687 -3211.1687 -31.96729 -9577.8265 -23.712354 2.267625 1544.8093 Loop time of 9.53674e-07 on 1 procs for 0 steps with 763 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: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25977 ave 25977 max 25977 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 68.0917 Neighbor list builds = 0 Dangerous builds = 0 763 -3234.67679221743 eV 2.26762498937364 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07