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 -39.1599 0) to (13.0521 39.1599 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02004 5.02004 3.62 Created 158 atoms create_atoms CPU = 0.000164986 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02004 5.02004 3.62 Created 158 atoms create_atoms CPU = 4.60148e-05 secs 158 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXnErJ3D/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXnErJ3D/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 = 5 27 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 8 atoms, new total = 308 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 = 5 27 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) = 10.59 | 10.59 | 10.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1077.1863 0 -1077.1863 209.46123 20 0 -1083.2656 0 -1083.2656 -5293.7159 Loop time of 0.100843 on 1 procs for 20 steps with 308 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1077.18629768 -1083.26513976 -1083.26560931 Force two-norm initial, final = 19.6369 0.725934 Force max component initial, final = 7.26191 0.287262 Final line search alpha, max atom move = 0.209629 0.0602185 Iterations, force evaluations = 20 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099714 | 0.099714 | 0.099714 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004508 | | | 0.45 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2404 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11830 ave 11830 max 11830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23660 ave 23660 max 23660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23660 Ave neighs/atom = 76.8182 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -1083.2656 0 -1083.2656 -5293.7159 3700.5004 25 0 -1083.2948 0 -1083.2948 18.276206 3685.872 Loop time of 0.0198269 on 1 procs for 5 steps with 308 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1083.26560931 -1083.29439838 -1083.29475708 Force two-norm initial, final = 18.6074 0.92997 Force max component initial, final = 14.8913 0.510946 Final line search alpha, max atom move = 0.000634253 0.000324069 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019307 | 0.019307 | 0.019307 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003915 | | | 1.97 Nlocal: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2412 ave 2412 max 2412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11854 ave 11854 max 11854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23708 ave 23708 max 23708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23708 Ave neighs/atom = 76.974 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 = 5 27 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) = 9.464 | 9.464 | 9.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1083.2948 0 -1083.2948 18.276206 Loop time of 9.53674e-07 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2412 ave 2412 max 2412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11858 ave 11858 max 11858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23716 ave 23716 max 23716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23716 Ave neighs/atom = 77 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) = 9.464 | 9.464 | 9.464 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 -1083.2948 -1083.2948 13.050709 78.319813 3.6060729 18.276206 18.276206 -97.998197 -68.417066 221.24388 2.334369 218.08095 Loop time of 2.14577e-06 on 1 procs for 0 steps with 308 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: 308 ave 308 max 308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2412 ave 2412 max 2412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11858 ave 11858 max 11858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23716 ave 23716 max 23716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23716 Ave neighs/atom = 77 Neighbor list builds = 0 Dangerous builds = 0 308 -1083.29475707509 eV 2.33436904666125 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00