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 -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 1323 atoms create_atoms CPU = 0.000648022 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91815 5.52246 5.91144 Created 1323 atoms create_atoms CPU = 0.000519991 secs 1323 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQnbn6A/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXQnbn6A/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 = 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 57 atoms, new total = 2589 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) = 15.66 | 15.66 | 15.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9067.4017 0 -9067.4017 -3896.3607 31 0 -9097.4299 0 -9097.4299 -11001.561 Loop time of 1.12719 on 1 procs for 31 steps with 2589 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9067.40173611 -9097.42396855 -9097.4299236 Force two-norm initial, final = 29.7664 1.25145 Force max component initial, final = 6.38735 0.260285 Final line search alpha, max atom move = 0.0261802 0.00681433 Iterations, force evaluations = 31 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1209 | 1.1209 | 1.1209 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028729 | 0.0028729 | 0.0028729 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003372 | | | 0.30 Nlocal: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6476 ave 6476 max 6476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98966 ave 98966 max 98966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197932 ave 197932 max 197932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197932 Ave neighs/atom = 76.4511 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.67 | 15.67 | 15.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -9097.4299 0 -9097.4299 -11001.561 31312.017 36 0 -9098.1012 0 -9098.1012 -1690.2145 31093.923 Loop time of 0.135253 on 1 procs for 5 steps with 2589 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9097.4299236 -9098.0959688 -9098.10116907 Force two-norm initial, final = 282.179 17.9932 Force max component initial, final = 204.502 17.9035 Final line search alpha, max atom move = 0.0132706 0.23759 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1335 | 0.1335 | 0.1335 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001432 | | | 1.06 Nlocal: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6486 ave 6486 max 6486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99294 ave 99294 max 99294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198588 ave 198588 max 198588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198588 Ave neighs/atom = 76.7045 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) = 14.54 | 14.54 | 14.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9098.1012 0 -9098.1012 -1690.2145 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2589 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: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6493 ave 6493 max 6493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99314 ave 99314 max 99314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198628 ave 198628 max 198628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198628 Ave neighs/atom = 76.72 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) = 14.54 | 14.54 | 14.54 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 -9098.1012 -9098.1012 46.348411 75.941 8.8341416 -1690.2145 -1690.2145 74.525866 -6064.2466 919.07717 2.2693054 2103.7716 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2589 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: 2589 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6493 ave 6493 max 6493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99314 ave 99314 max 99314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198628 ave 198628 max 198628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198628 Ave neighs/atom = 76.72 Neighbor list builds = 0 Dangerous builds = 0 2589 -9098.10116906704 eV 2.26930544701686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01