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 -65.355 0) to (23.1052 65.355 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.19896 5.57878 5.10309 Created 658 atoms create_atoms CPU = 0.000579119 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.19896 5.57878 5.10309 Created 658 atoms create_atoms CPU = 0.000423908 secs 658 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 = 8 44 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 16 atoms, new total = 1300 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 = 8 44 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) = 13.2 | 13.2 | 13.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5495.8476 0 -5495.8476 -1649.8698 219 0 -5530.5326 0 -5530.5326 -13454.686 Loop time of 7.43128 on 1 procs for 219 steps with 1300 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 = -5495.84759988 -5530.52849507 -5530.53262603 Force two-norm initial, final = 23.6861 0.197909 Force max component initial, final = 5.46896 0.0467525 Final line search alpha, max atom move = 1 0.0467525 Iterations, force evaluations = 219 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.389 | 7.389 | 7.389 | 0.0 | 99.43 Neigh | 0.011068 | 0.011068 | 0.011068 | 0.0 | 0.15 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0133 | | | 0.18 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5707 ave 5707 max 5707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49476 ave 49476 max 49476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98952 ave 98952 max 98952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98952 Ave neighs/atom = 76.1169 Neighbor list builds = 3 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -5530.5326 0 -5530.5326 -13454.686 15411.763 225 0 -5530.8251 0 -5530.8251 -7542.5112 15355.731 Loop time of 0.106814 on 1 procs for 6 steps with 1300 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5530.53262603 -5530.82402486 -5530.82507042 Force two-norm initial, final = 115.778 2.03804 Force max component initial, final = 114.959 1.76713 Final line search alpha, max atom move = 0.000189621 0.000335084 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10578 | 0.10578 | 0.10578 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007977 | | | 0.75 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49398 ave 49398 max 49398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98796 ave 98796 max 98796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98796 Ave neighs/atom = 75.9969 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 = 8 44 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) = 12.08 | 12.08 | 12.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5530.8251 0 -5530.8251 -7542.5112 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704 ave 5704 max 5704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49436 ave 49436 max 49436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98872 ave 98872 max 98872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98872 Ave neighs/atom = 76.0554 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) = 12.08 | 12.08 | 12.08 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 -5530.8251 -5530.8251 23.140767 130.71008 5.0767255 -7542.5112 -7542.5112 -102.55462 -22341.554 -183.42467 2.371756 1738.8508 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704 ave 5704 max 5704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49436 ave 49436 max 49436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98872 ave 98872 max 98872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98872 Ave neighs/atom = 76.0554 Neighbor list builds = 0 Dangerous builds = 0 1300 -5530.82507041846 eV 2.37175599353918 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07