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 -68.3056 0) to (34.151 68.3056 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98835 4.98835 3.62 Created 713 atoms create_atoms CPU = 0.000263929 secs 713 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98835 4.98835 3.62 Created 713 atoms create_atoms CPU = 0.000138998 secs 713 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 46 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 7 atoms, new total = 1419 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 46 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) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4977.8178 0 -4977.8178 8919.6095 31 0 -5010.4443 0 -5010.4443 -496.05089 Loop time of 0.814601 on 1 procs for 31 steps with 1419 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4977.81784962 -5010.4405295 -5010.44427444 Force two-norm initial, final = 49.1662 0.160117 Force max component initial, final = 13.4091 0.0340299 Final line search alpha, max atom move = 1 0.0340299 Iterations, force evaluations = 31 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80766 | 0.80766 | 0.80766 | 0.0 | 99.15 Neigh | 0.0029659 | 0.0029659 | 0.0029659 | 0.0 | 0.36 Comm | 0.0023255 | 0.0023255 | 0.0023255 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001648 | | | 0.20 Nlocal: 1419 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7972 ave 7972 max 7972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55005 ave 55005 max 55005 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110010 ave 110010 max 110010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110010 Ave neighs/atom = 77.5264 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -5010.4443 0 -5010.4443 -496.05089 16888.797 33 0 -5010.4511 0 -5010.4511 726.50218 16874.326 Loop time of 0.0978351 on 1 procs for 2 steps with 1419 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5010.44427444 -5010.45099438 -5010.45105106 Force two-norm initial, final = 21.491 0.164513 Force max component initial, final = 17.1827 0.0324095 Final line search alpha, max atom move = 0.00147111 4.7678e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096882 | 0.096882 | 0.096882 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007315 | | | 0.75 Nlocal: 1419 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7958 ave 7958 max 7958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54975 ave 54975 max 54975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109950 ave 109950 max 109950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109950 Ave neighs/atom = 77.4841 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 46 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) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5010.4511 0 -5010.4511 726.50218 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1419 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: 1419 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7958 ave 7958 max 7958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54975 ave 54975 max 54975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109950 ave 109950 max 109950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109950 Ave neighs/atom = 77.4841 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) = 12.14 | 12.14 | 12.14 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 -5010.4511 -5010.4511 34.131286 136.61129 3.6189884 726.50218 726.50218 0.84718261 2181.1846 -2.5252501 2.2893653 429.61826 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1419 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 | | 2.146e-06 | | |100.00 Nlocal: 1419 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7958 ave 7958 max 7958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54975 ave 54975 max 54975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109950 ave 109950 max 109950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109950 Ave neighs/atom = 77.4841 Neighbor list builds = 0 Dangerous builds = 0 1419 -5010.45105105909 eV 2.28936533696404 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01