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 -69.2583 0) to (39.9842 69.2583 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89931 5.29817 6.27002 Created 1466 atoms create_atoms CPU = 0.000965118 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89931 5.29817 6.27002 Created 1466 atoms create_atoms CPU = 0.000849962 secs 1466 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 47 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 28 atoms, new total = 2904 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 47 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) = 16.8 | 16.8 | 16.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10214.232 0 -10214.232 1450.5886 51 0 -10252.136 0 -10252.136 -7490.4602 Loop time of 3.32355 on 1 procs for 51 steps with 2904 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 = -10214.2319288 -10252.1261909 -10252.1359884 Force two-norm initial, final = 49.7712 0.291691 Force max component initial, final = 9.8808 0.0652145 Final line search alpha, max atom move = 1 0.0652145 Iterations, force evaluations = 51 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3054 | 3.3054 | 3.3054 | 0.0 | 99.45 Neigh | 0.0086341 | 0.0086341 | 0.0086341 | 0.0 | 0.26 Comm | 0.0043607 | 0.0043607 | 0.0043607 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005169 | | | 0.16 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112380 ave 112380 max 112380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224760 ave 224760 max 224760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224760 Ave neighs/atom = 77.3967 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.81 | 16.81 | 16.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -10252.136 0 -10252.136 -7490.4602 34726.379 54 0 -10252.334 0 -10252.334 -2956.9087 34614.971 Loop time of 0.194669 on 1 procs for 3 steps with 2904 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10252.1359884 -10252.3299114 -10252.3337233 Force two-norm initial, final = 162.209 0.854333 Force max component initial, final = 133.301 0.581125 Final line search alpha, max atom move = 8.8601e-05 5.14882e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19343 | 0.19343 | 0.19343 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001003 | | | 0.52 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112498 ave 112498 max 112498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224996 ave 224996 max 224996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224996 Ave neighs/atom = 77.478 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 47 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) = 15.68 | 15.68 | 15.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10252.334 0 -10252.334 -2956.9087 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8085 ave 8085 max 8085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112522 ave 112522 max 112522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225044 ave 225044 max 225044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225044 Ave neighs/atom = 77.4945 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) = 15.68 | 15.68 | 15.68 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 -10252.334 -10252.334 39.890406 138.5166 6.2646052 -2956.9087 -2956.9087 -26.834638 -8818.6565 -25.234992 2.2936223 984.98921 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8085 ave 8085 max 8085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112522 ave 112522 max 112522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225044 ave 225044 max 225044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225044 Ave neighs/atom = 77.4945 Neighbor list builds = 0 Dangerous builds = 0 2904 -10252.3337232904 eV 2.29362228686695 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03