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 -33.7363 0) to (41.3149 33.7363 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7217 4.33716 4.65566 Created 842 atoms create_atoms CPU = 0.000334978 secs 842 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7217 4.33716 4.65566 Created 842 atoms create_atoms CPU = 0.000211954 secs 842 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 23 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 8 atoms, new total = 1676 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 23 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) = 13.55 | 13.55 | 13.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6988.9162 0 -6988.9162 33065.22 75 0 -7149.9646 0 -7149.9646 6233.5509 Loop time of 2.28153 on 1 procs for 75 steps with 1676 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 = -6988.91620773 -7149.95950742 -7149.96456373 Force two-norm initial, final = 190.43 0.233216 Force max component initial, final = 28.9172 0.0828262 Final line search alpha, max atom move = 1 0.0828262 Iterations, force evaluations = 75 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2653 | 2.2653 | 2.2653 | 0.0 | 99.29 Neigh | 0.0071921 | 0.0071921 | 0.0071921 | 0.0 | 0.32 Comm | 0.0043049 | 0.0043049 | 0.0043049 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004718 | | | 0.21 Nlocal: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54374 ave 54374 max 54374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108748 ave 108748 max 108748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108748 Ave neighs/atom = 64.8854 Neighbor list builds = 2 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.56 | 13.56 | 13.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -7149.9646 0 -7149.9646 6233.5509 19467.387 77 0 -7150.0016 0 -7150.0016 3985.4394 19492.717 Loop time of 0.0535829 on 1 procs for 2 steps with 1676 atoms 112.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7149.96456373 -7149.997468 -7150.00163885 Force two-norm initial, final = 54.1213 2.35815 Force max component initial, final = 53.3665 1.90558 Final line search alpha, max atom move = 8.03256e-05 0.000153067 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05312 | 0.05312 | 0.05312 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003653 | | | 0.68 Nlocal: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5137 ave 5137 max 5137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54358 ave 54358 max 54358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108716 ave 108716 max 108716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108716 Ave neighs/atom = 64.8663 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 = 14 23 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) = 12.43 | 12.43 | 12.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7150.0016 0 -7150.0016 3985.4394 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1676 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: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5137 ave 5137 max 5137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108686 ave 108686 max 108686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108686 Ave neighs/atom = 64.8484 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) = 12.43 | 12.43 | 12.43 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 -7150.0016 -7150.0016 41.374759 67.472676 6.982468 3985.4394 3985.4394 -112.62566 12225.547 -156.60353 2.2569821 1742.5568 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1676 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: 1676 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5137 ave 5137 max 5137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54343 ave 54343 max 54343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108686 ave 108686 max 108686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108686 Ave neighs/atom = 64.8484 Neighbor list builds = 0 Dangerous builds = 0 1676 -7150.0016388471 eV 2.25698207161839 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02