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_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -36.2036 0) to (18.1 36.2036 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.068 5.068 3.62 Created 202 atoms create_atoms CPU = 0.000277996 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.068 5.068 3.62 Created 202 atoms create_atoms CPU = 8.01086e-05 secs 202 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 = 7 25 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 8 atoms, new total = 396 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 = 7 25 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) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1384.6989 0 -1384.6989 6942.8644 38 0 -1396.3114 0 -1396.3114 -7740.0511 Loop time of 0.429493 on 1 procs for 38 steps with 396 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 = -1384.69893392 -1396.31036902 -1396.31140099 Force two-norm initial, final = 32.0636 0.0883923 Force max component initial, final = 11.3752 0.0162757 Final line search alpha, max atom move = 1 0.0162757 Iterations, force evaluations = 38 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42715 | 0.42715 | 0.42715 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009139 | | | 0.21 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3033 ave 3033 max 3033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15258 ave 15258 max 15258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30516 ave 30516 max 30516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30516 Ave neighs/atom = 77.0606 Neighbor list builds = 0 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -1396.3114 0 -1396.3114 -7740.0511 4744.2672 43 0 -1396.3668 0 -1396.3668 -1012.5066 4721.5404 Loop time of 0.0508289 on 1 procs for 5 steps with 396 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1396.31140099 -1396.36678837 -1396.36679241 Force two-norm initial, final = 31.1194 0.207556 Force max component initial, final = 23.4531 0.127878 Final line search alpha, max atom move = 0.00964117 0.00123289 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050149 | 0.050149 | 0.050149 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005214 | | | 1.03 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30512 ave 30512 max 30512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30512 Ave neighs/atom = 77.0505 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 = 7 25 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) = 9.621 | 9.621 | 9.621 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1396.3668 0 -1396.3668 -1012.5066 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3073 ave 3073 max 3073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30512 ave 30512 max 30512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30512 Ave neighs/atom = 77.0505 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) = 9.621 | 9.621 | 9.621 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 -1396.3668 -1396.3668 18.084006 72.40724 3.6058452 -1012.5066 -1012.5066 -43.35481 -2951.3454 -42.819415 2.3133 162.85611 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3073 ave 3073 max 3073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15256 ave 15256 max 15256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30512 ave 30512 max 30512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30512 Ave neighs/atom = 77.0505 Neighbor list builds = 0 Dangerous builds = 0 396 -1396.36679241296 eV 2.31329999663966 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00