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 -71.676 0) to (43.8902 71.676 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07573 5.11945 5.91144 Created 2358 atoms create_atoms CPU = 0.000731945 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07573 5.11945 5.91144 Created 2358 atoms create_atoms CPU = 0.000512123 secs 2358 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXRykmQq/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXRykmQq/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 = 15 48 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 60 atoms, new total = 4656 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 = 15 48 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) = 19.69 | 19.69 | 19.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16360.119 0 -16360.119 -418.58858 37 0 -16422.973 0 -16422.973 -7699.4358 Loop time of 2.18142 on 1 procs for 37 steps with 4656 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16360.1193309 -16422.957518 -16422.9726444 Force two-norm initial, final = 62.8627 1.10318 Force max component initial, final = 11.6373 0.163599 Final line search alpha, max atom move = 0.211172 0.0345475 Iterations, force evaluations = 37 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1699 | 2.1699 | 2.1699 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051227 | 0.0051227 | 0.0051227 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006411 | | | 0.29 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10787 ave 10787 max 10787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179700 ave 179700 max 179700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359400 ave 359400 max 359400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359400 Ave neighs/atom = 77.1907 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.69 | 19.69 | 19.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -16422.973 0 -16422.973 -7699.4358 55789.82 41 0 -16423.675 0 -16423.675 -759.57435 55504.102 Loop time of 0.227776 on 1 procs for 4 steps with 4656 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16422.9726444 -16423.6737346 -16423.6751114 Force two-norm initial, final = 385.033 1.08578 Force max component initial, final = 278.006 0.140072 Final line search alpha, max atom move = 0.000127836 1.79063e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22524 | 0.22524 | 0.22524 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002064 | | | 0.91 Nlocal: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10815 ave 10815 max 10815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180084 ave 180084 max 180084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360168 ave 360168 max 360168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360168 Ave neighs/atom = 77.3557 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 = 15 48 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) = 18.57 | 18.57 | 18.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16423.675 0 -16423.675 -759.57435 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4656 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: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10898 ave 10898 max 10898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180144 ave 180144 max 180144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360288 ave 360288 max 360288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360288 Ave neighs/atom = 77.3814 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) = 18.57 | 18.57 | 18.57 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 -16423.675 -16423.675 43.763011 143.35193 8.8473733 -759.57435 -759.57435 0.17216469 -2275.1292 -3.7659712 2.2749241 1947.298 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4656 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: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10898 ave 10898 max 10898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180144 ave 180144 max 180144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360288 ave 360288 max 360288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360288 Ave neighs/atom = 77.3814 Neighbor list builds = 0 Dangerous builds = 0 4656 -16423.6751113626 eV 2.27492407016042 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02