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 -44.7805 0) to (21.108 44.7805 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20825 6.14585 5.11945 Created 411 atoms create_atoms CPU = 0.000305176 secs 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20825 6.14585 5.11945 Created 411 atoms create_atoms CPU = 0.000185966 secs 411 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 = 8 30 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 = 816 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 = 8 30 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) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2824.5423 0 -2824.5423 29193.989 45 0 -2879.1818 0 -2879.1818 5145.2458 Loop time of 0.753745 on 1 procs for 45 steps with 816 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2824.54225749 -2879.17976626 -2879.18184277 Force two-norm initial, final = 72.3156 0.124547 Force max component initial, final = 15.1234 0.0250819 Final line search alpha, max atom move = 1 0.0250819 Iterations, force evaluations = 45 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74504 | 0.74504 | 0.74504 | 0.0 | 98.84 Neigh | 0.00472 | 0.00472 | 0.00472 | 0.0 | 0.63 Comm | 0.0023217 | 0.0023217 | 0.0023217 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001664 | | | 0.22 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252 ave 4252 max 4252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31556 ave 31556 max 31556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63112 ave 63112 max 63112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63112 Ave neighs/atom = 77.3431 Neighbor list builds = 2 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -2879.1818 0 -2879.1818 5145.2458 9678.1197 47 0 -2879.2101 0 -2879.2101 1753.9188 9700.9732 Loop time of 0.033674 on 1 procs for 2 steps with 816 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2879.18184277 -2879.20927721 -2879.21006014 Force two-norm initial, final = 33.9302 0.310232 Force max component initial, final = 24.4192 0.224106 Final line search alpha, max atom move = 0.000240911 5.39896e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033322 | 0.033322 | 0.033322 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002661 | | | 0.79 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31548 ave 31548 max 31548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63096 ave 63096 max 63096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63096 Ave neighs/atom = 77.3235 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 = 8 30 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) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2879.2101 0 -2879.2101 1753.9188 Loop time of 9.53674e-07 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31548 ave 31548 max 31548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63096 ave 63096 max 63096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63096 Ave neighs/atom = 77.3235 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) = 10.6 | 10.6 | 10.6 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 -2879.2101 -2879.2101 21.133134 89.561094 5.12545 1753.9188 1753.9188 -37.056448 5270.8208 27.991923 2.4003223 517.13639 Loop time of 9.53674e-07 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4245 ave 4245 max 4245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31548 ave 31548 max 31548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63096 ave 63096 max 63096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63096 Ave neighs/atom = 77.3235 Neighbor list builds = 0 Dangerous builds = 0 816 -2879.21006013945 eV 2.40032233866352 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00