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 = 2.851 2.851 2.851 Created orthogonal box = (0 -57.1652 0) to (33.0027 57.1652 4.93808) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4332 4.55024 4.93808 Created 806 atoms create_atoms CPU = 0.000602007 secs 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4332 4.55024 4.93808 Created 806 atoms create_atoms CPU = 0.000454903 secs 806 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 = 12 39 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 4 atoms, new total = 1608 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 = 12 39 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) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6789.1497 0 -6789.1497 19747.486 31 0 -6875.7429 0 -6875.7429 5024.845 Loop time of 1.0078 on 1 procs for 31 steps with 1608 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6789.14969794 -6875.73639953 -6875.74293566 Force two-norm initial, final = 105.565 0.231621 Force max component initial, final = 27.2412 0.0369623 Final line search alpha, max atom move = 1 0.0369623 Iterations, force evaluations = 31 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99872 | 0.99872 | 0.99872 | 0.0 | 99.10 Neigh | 0.0043201 | 0.0043201 | 0.0043201 | 0.0 | 0.43 Comm | 0.0026944 | 0.0026944 | 0.0026944 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002065 | | | 0.20 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103976 ave 103976 max 103976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103976 Ave neighs/atom = 64.6617 Neighbor list builds = 1 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -6875.7429 0 -6875.7429 5024.845 18632.425 34 0 -6875.8211 0 -6875.8211 721.28801 18678.704 Loop time of 0.115955 on 1 procs for 3 steps with 1608 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6875.74293566 -6875.82103267 -6875.82114527 Force two-norm initial, final = 87.0123 0.241642 Force max component initial, final = 70.5466 0.0526925 Final line search alpha, max atom move = 0.000489367 2.5786e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1148 | 0.1148 | 0.1148 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008848 | | | 0.76 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104064 ave 104064 max 104064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104064 Ave neighs/atom = 64.7164 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 = 12 39 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) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6875.8211 0 -6875.8211 721.28801 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52010 ave 52010 max 52010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104020 ave 104020 max 104020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104020 Ave neighs/atom = 64.6891 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) = 12.35 | 12.35 | 12.35 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 -6875.8211 -6875.8211 33.033539 114.33045 4.9457223 721.28801 721.28801 -1.01278 2169.4035 -4.5267291 2.2969955 826.78625 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52010 ave 52010 max 52010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104020 ave 104020 max 104020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104020 Ave neighs/atom = 64.6891 Neighbor list builds = 0 Dangerous builds = 0 1608 -6875.82114527357 eV 2.29699552248097 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01