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 -43.7442 0) to (53.5711 43.7442 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13696 5.39268 5.91144 Created 1754 atoms create_atoms CPU = 0.000502825 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13696 5.39268 5.91144 Created 1754 atoms create_atoms CPU = 0.000403881 secs 1754 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 = 18 30 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 52 atoms, new total = 3456 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 = 18 30 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) = 17.06 | 17.06 | 17.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12133.151 0 -12133.151 -1162.754 52 0 -12193.979 0 -12193.979 -14414.335 Loop time of 4.16868 on 1 procs for 52 steps with 3456 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 = -12133.1513462 -12193.9693241 -12193.9789745 Force two-norm initial, final = 50.1238 0.291039 Force max component initial, final = 8.5845 0.0432109 Final line search alpha, max atom move = 1 0.0432109 Iterations, force evaluations = 52 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1469 | 4.1469 | 4.1469 | 0.0 | 99.48 Neigh | 0.010432 | 0.010432 | 0.010432 | 0.0 | 0.25 Comm | 0.004961 | 0.004961 | 0.004961 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00643 | | | 0.15 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8124 ave 8124 max 8124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133244 ave 133244 max 133244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266488 ave 266488 max 266488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266488 Ave neighs/atom = 77.1088 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.07 | 17.07 | 17.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -12193.979 0 -12193.979 -14414.335 41559.064 58 0 -12195.562 0 -12195.562 -2187.4908 41194.717 Loop time of 0.427518 on 1 procs for 6 steps with 3456 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12193.9789745 -12195.5595355 -12195.5623376 Force two-norm initial, final = 502.069 0.530107 Force max component initial, final = 373.587 0.0454504 Final line search alpha, max atom move = 9.07725e-05 4.12565e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42487 | 0.42487 | 0.42487 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002172 | | | 0.51 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133300 ave 133300 max 133300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266600 ave 266600 max 266600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266600 Ave neighs/atom = 77.1412 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 = 18 30 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) = 15.95 | 15.95 | 15.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12195.562 0 -12195.562 -2187.4908 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133380 ave 133380 max 133380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266760 ave 266760 max 266760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266760 Ave neighs/atom = 77.1875 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) = 15.95 | 15.95 | 15.95 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 -12195.562 -12195.562 53.293274 87.488493 8.8352366 -2187.4908 -2187.4908 1.3032869 -6563.6726 -0.10313514 2.2930488 1599.2719 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8132 ave 8132 max 8132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133380 ave 133380 max 133380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266760 ave 266760 max 266760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266760 Ave neighs/atom = 77.1875 Neighbor list builds = 0 Dangerous builds = 0 3456 -12195.5623375609 eV 2.29304879646469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04