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_Wagner_2007_Cu__SM_521856783904_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -46.3622 0) to (32.7805 46.3622 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59667 6.21884 5.11945 Created 660 atoms create_atoms CPU = 0.000363111 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59667 6.21884 5.11945 Created 660 atoms create_atoms CPU = 0.000250101 secs 660 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXow2xtt/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXow2xtt/Cu.meam with DATE: 2007-06-11 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 = 11 31 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 16 atoms, new total = 1304 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 = 11 31 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) = 13.07 | 13.07 | 13.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4569.927 0 -4569.927 4803.8317 14 0 -4597.6882 0 -4597.6882 -3887.342 Loop time of 0.178489 on 1 procs for 14 steps with 1304 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4569.92697573 -4597.68794184 -4597.68815612 Force two-norm initial, final = 50.2601 2.25251 Force max component initial, final = 11.2161 0.392687 Final line search alpha, max atom move = 0.228562 0.0897531 Iterations, force evaluations = 14 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17701 | 0.17701 | 0.17701 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006933 | | | 0.39 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50376 ave 50376 max 50376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100752 ave 100752 max 100752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100752 Ave neighs/atom = 77.2638 Neighbor list builds = 0 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -4597.6882 0 -4597.6882 -3887.342 15560.855 16 0 -4597.7296 0 -4597.7296 -776.66326 15525.521 Loop time of 0.031914 on 1 procs for 2 steps with 1304 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4597.68815612 -4597.72847358 -4597.72958094 Force two-norm initial, final = 51.7226 2.41183 Force max component initial, final = 38.2621 1.03768 Final line search alpha, max atom move = 0.000156421 0.000162316 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031386 | 0.031386 | 0.031386 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004113 | | | 1.29 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50416 ave 50416 max 50416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100832 ave 100832 max 100832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100832 Ave neighs/atom = 77.3252 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 = 11 31 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) = 11.94 | 11.94 | 11.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4597.7296 0 -4597.7296 -776.66326 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50428 ave 50428 max 50428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100856 ave 100856 max 100856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100856 Ave neighs/atom = 77.3436 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) = 11.94 | 11.94 | 11.94 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 -4597.7296 -4597.7296 32.745789 92.724478 5.1132418 -776.66326 -776.66326 106.97185 -2434.5914 -2.3702321 2.3029541 631.89002 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50428 ave 50428 max 50428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100856 ave 100856 max 100856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100856 Ave neighs/atom = 77.3436 Neighbor list builds = 0 Dangerous builds = 0 1304 -4597.72958093754 eV 2.30295409780675 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00