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 -66.7531 0) to (33.3748 66.7531 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10437 5.10437 3.62 Created 681 atoms create_atoms CPU = 0.000339985 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10437 5.10437 3.62 Created 681 atoms create_atoms CPU = 0.000204086 secs 681 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 = 12 45 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 6 atoms, new total = 1356 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 = 12 45 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) = 13.12 | 13.12 | 13.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4747.1648 0 -4747.1648 11686.972 85 0 -4792.9109 0 -4792.9109 -1973.1009 Loop time of 2.71043 on 1 procs for 85 steps with 1356 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 = -4747.16482966 -4792.9072405 -4792.9109425 Force two-norm initial, final = 39.456 0.176959 Force max component initial, final = 10.3347 0.0355072 Final line search alpha, max atom move = 1 0.0355072 Iterations, force evaluations = 85 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6954 | 2.6954 | 2.6954 | 0.0 | 99.44 Neigh | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 0.14 Comm | 0.0065384 | 0.0065384 | 0.0065384 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004838 | | | 0.18 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6720 ave 6720 max 6720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52611 ave 52611 max 52611 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105222 ave 105222 max 105222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105222 Ave neighs/atom = 77.5973 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -4792.9109 0 -4792.9109 -1973.1009 16129.77 87 0 -4792.9243 0 -4792.9243 -136.17816 16109.013 Loop time of 0.099113 on 1 procs for 2 steps with 1356 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 = -4792.9109425 -4792.92402687 -4792.92434377 Force two-norm initial, final = 29.4878 0.18372 Force max component initial, final = 21.1109 0.0525322 Final line search alpha, max atom move = 0.000603477 3.1702e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09827 | 0.09827 | 0.09827 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006371 | | | 0.64 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52647 ave 52647 max 52647 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105294 ave 105294 max 105294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105294 Ave neighs/atom = 77.6504 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 = 12 45 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 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4792.9243 0 -4792.9243 -136.17816 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1356 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 | | 1.192e-06 | | |100.00 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52648 ave 52648 max 52648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105296 ave 105296 max 105296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105296 Ave neighs/atom = 77.6519 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 | 12 | 12 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 -4792.9243 -4792.9243 33.3599 133.50624 3.6169509 -136.17816 -136.17816 -5.2224431 -401.94169 -1.3703543 2.3111684 152.09306 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52648 ave 52648 max 52648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105296 ave 105296 max 105296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105296 Ave neighs/atom = 77.6519 Neighbor list builds = 0 Dangerous builds = 0 1356 -4792.92434376904 eV 2.3111684238243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02