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 -37.9705 0) to (46.4997 37.9705 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91815 5.52246 5.91144 Created 1322 atoms create_atoms CPU = 0.000452042 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91815 5.52246 5.91144 Created 1322 atoms create_atoms CPU = 0.000341892 secs 1322 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 26 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 52 atoms, new total = 2592 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 26 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) = 15.61 | 15.61 | 15.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9079.298 0 -9079.298 -786.94482 71 0 -9128.6201 0 -9128.6201 -17832.677 Loop time of 4.28549 on 1 procs for 71 steps with 2592 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9079.29802837 -9128.61124301 -9128.62012396 Force two-norm initial, final = 39.2589 0.254162 Force max component initial, final = 6.06314 0.0403316 Final line search alpha, max atom move = 1 0.0403316 Iterations, force evaluations = 71 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2588 | 4.2588 | 4.2588 | 0.0 | 99.38 Neigh | 0.014212 | 0.014212 | 0.014212 | 0.0 | 0.33 Comm | 0.0056584 | 0.0056584 | 0.0056584 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006837 | | | 0.16 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6521 ave 6521 max 6521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99760 ave 99760 max 99760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199520 ave 199520 max 199520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199520 Ave neighs/atom = 76.9753 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -9128.6201 0 -9128.6201 -17832.677 31312.018 78 0 -9130.1105 0 -9130.1105 -4383.5858 31008.031 Loop time of 0.32015 on 1 procs for 7 steps with 2592 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 = -9128.62012396 -9130.10881716 -9130.11049428 Force two-norm initial, final = 424.451 0.372325 Force max component initial, final = 322.608 0.0351504 Final line search alpha, max atom move = 0.000112049 3.93858e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.318 | 0.318 | 0.318 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001778 | | | 0.56 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376 ave 6376 max 6376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99794 ave 99794 max 99794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199588 ave 199588 max 199588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199588 Ave neighs/atom = 77.0015 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 26 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) = 14.5 | 14.5 | 14.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9130.1105 0 -9130.1105 -4383.5858 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6455 ave 6455 max 6455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99824 ave 99824 max 99824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199648 ave 199648 max 199648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199648 Ave neighs/atom = 77.0247 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) = 14.5 | 14.5 | 14.5 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 -9130.1105 -9130.1105 46.320766 75.941001 8.8149965 -4383.5858 -4383.5858 -1.8092212 -13148.3 -0.64850187 2.3293039 1463.284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6455 ave 6455 max 6455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99824 ave 99824 max 99824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199648 ave 199648 max 199648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199648 Ave neighs/atom = 77.0247 Neighbor list builds = 0 Dangerous builds = 0 2592 -9130.11049428466 eV 2.32930389147839 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04