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 -65.1636 0) to (46.0751 65.1636 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25711 6.03333 5.11945 Created 1298 atoms create_atoms CPU = 0.00107694 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25711 6.03333 5.11945 Created 1298 atoms create_atoms CPU = 0.000952005 secs 1298 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 = 16 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 14 atoms, new total = 2582 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 = 16 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) = 16.37 | 16.37 | 16.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9052.6438 0 -9052.6438 8941.4731 71 0 -9119.4286 0 -9119.4286 -1769.1823 Loop time of 4.38576 on 1 procs for 71 steps with 2582 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 = -9052.64378899 -9119.42138343 -9119.42864742 Force two-norm initial, final = 74.9234 0.228063 Force max component initial, final = 13.9808 0.0519544 Final line search alpha, max atom move = 1 0.0519544 Iterations, force evaluations = 71 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3638 | 4.3638 | 4.3638 | 0.0 | 99.50 Neigh | 0.005055 | 0.005055 | 0.005055 | 0.0 | 0.12 Comm | 0.0096254 | 0.0096254 | 0.0096254 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007261 | | | 0.17 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9850 ave 9850 max 9850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100004 ave 100004 max 100004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200008 ave 200008 max 200008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200008 Ave neighs/atom = 77.4624 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.37 | 16.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -9119.4286 0 -9119.4286 -1769.1823 30741.485 72 0 -9119.4361 0 -9119.4361 -828.78578 30721.221 Loop time of 0.0990992 on 1 procs for 1 steps with 2582 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9119.42864742 -9119.42864742 -9119.43605935 Force two-norm initial, final = 29.2134 6.99727 Force max component initial, final = 27.054 6.45036 Final line search alpha, max atom move = 3.69631e-05 0.000238425 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098509 | 0.098509 | 0.098509 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004079 | | | 0.41 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9815 ave 9815 max 9815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99966 ave 99966 max 99966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199932 ave 199932 max 199932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199932 Ave neighs/atom = 77.433 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 = 16 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) = 15.25 | 15.25 | 15.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9119.4361 0 -9119.4361 -828.78578 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9815 ave 9815 max 9815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99970 ave 99970 max 99970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199940 ave 199940 max 199940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199940 Ave neighs/atom = 77.4361 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) = 15.25 | 15.25 | 15.25 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 -9119.4361 -9119.4361 46.066286 130.32724 5.1170549 -828.78578 -828.78578 336.33569 -2681.829 -140.86409 2.399729 1349.5887 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9815 ave 9815 max 9815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99970 ave 99970 max 99970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199940 ave 199940 max 199940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199940 Ave neighs/atom = 77.4361 Neighbor list builds = 0 Dangerous builds = 0 2582 -9119.4360593489 eV 2.39972895227034 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04