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 -71.4469 0) to (43.7499 71.4469 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05951 5.10309 5.89254 Created 2358 atoms create_atoms CPU = 0.000683069 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05951 5.10309 5.89254 Created 2358 atoms create_atoms CPU = 0.000590086 secs 2358 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 = 15 48 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 48 atoms, new total = 4668 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 = 15 48 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) = 19.62 | 19.62 | 19.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19734.373 0 -19734.373 -789.88197 48 0 -19812.419 0 -19812.419 -9020.559 Loop time of 5.0674 on 1 procs for 48 steps with 4668 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 = -19734.3732846 -19812.4000759 -19812.419164 Force two-norm initial, final = 44.8159 0.53404 Force max component initial, final = 7.29192 0.0816745 Final line search alpha, max atom move = 0.967582 0.0790268 Iterations, force evaluations = 48 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0392 | 5.0392 | 5.0392 | 0.0 | 99.44 Neigh | 0.013807 | 0.013807 | 0.013807 | 0.0 | 0.27 Comm | 0.0060315 | 0.0060315 | 0.0060315 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008322 | | | 0.16 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10814 ave 10814 max 10814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180888 ave 180888 max 180888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361776 ave 361776 max 361776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361776 Ave neighs/atom = 77.5013 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.63 | 19.63 | 19.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -19812.419 0 -19812.419 -9020.559 55256.55 52 0 -19812.922 0 -19812.922 -3167.1348 55061.237 Loop time of 0.358243 on 1 procs for 4 steps with 4668 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19812.419164 -19812.9087357 -19812.9221571 Force two-norm initial, final = 328.987 8.61067 Force max component initial, final = 285.409 7.88917 Final line search alpha, max atom move = 2.35208e-05 0.000185559 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35604 | 0.35604 | 0.35604 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001815 | | | 0.51 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10775 ave 10775 max 10775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180648 ave 180648 max 180648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361296 ave 361296 max 361296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361296 Ave neighs/atom = 77.3985 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 = 15 48 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) = 18.5 | 18.5 | 18.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19812.922 0 -19812.922 -3167.1348 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4668 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 | | 1.907e-06 | | |100.00 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10791 ave 10791 max 10791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180672 ave 180672 max 180672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361344 ave 361344 max 361344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361344 Ave neighs/atom = 77.4087 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) = 18.5 | 18.5 | 18.5 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 -19812.922 -19812.922 43.607035 142.89372 8.8364185 -3167.1348 -3167.1348 -228.81027 -9173.8534 -98.740883 2.2005438 2167.9534 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10791 ave 10791 max 10791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180672 ave 180672 max 180672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361344 ave 361344 max 361344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361344 Ave neighs/atom = 77.4087 Neighbor list builds = 0 Dangerous builds = 0 4668 -19812.9221571389 eV 2.20054378087735 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05