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 -59.2656 0) to (41.9045 59.2656 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25441 5.74929 5.11945 Created 1080 atoms create_atoms CPU = 0.000797987 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25441 5.74929 5.11945 Created 1080 atoms create_atoms CPU = 0.000651836 secs 1080 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXBbVgNR/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXBbVgNR/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 = 14 40 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 32 atoms, new total = 2128 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 = 14 40 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) = 14.73 | 14.73 | 14.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7471.1573 0 -7471.1573 159.6157 36 0 -7513.6161 0 -7513.6161 -5926.0519 Loop time of 1.22604 on 1 procs for 36 steps with 2128 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7471.15728004 -7513.61339133 -7513.61612406 Force two-norm initial, final = 23.1119 0.288173 Force max component initial, final = 3.06394 0.0547242 Final line search alpha, max atom move = 1 0.0547242 Iterations, force evaluations = 36 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047975 | 0.0047975 | 0.0047975 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003597 | | | 0.29 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82304 ave 82304 max 82304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164608 ave 164608 max 164608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164608 Ave neighs/atom = 77.3534 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.73 | 14.73 | 14.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -7513.6161 0 -7513.6161 -5926.0519 25428.282 39 0 -7513.7708 0 -7513.7708 -1113.7771 25338.666 Loop time of 0.0967932 on 1 procs for 3 steps with 2128 atoms 103.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7513.61612406 -7513.77070486 -7513.77081611 Force two-norm initial, final = 123.666 0.380729 Force max component initial, final = 87.5903 0.0717681 Final line search alpha, max atom move = 0.000624424 4.48137e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095376 | 0.095376 | 0.095376 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001093 | | | 1.13 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8393 ave 8393 max 8393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82248 ave 82248 max 82248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164496 ave 164496 max 164496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164496 Ave neighs/atom = 77.3008 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 = 14 40 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) = 13.61 | 13.61 | 13.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7513.7708 0 -7513.7708 -1113.7771 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8400 ave 8400 max 8400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82248 ave 82248 max 82248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164496 ave 164496 max 164496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164496 Ave neighs/atom = 77.3008 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) = 13.61 | 13.61 | 13.61 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 -7513.7708 -7513.7708 41.834397 118.53115 5.1099628 -1113.7771 -1113.7771 -4.5303385 -3337.1093 0.30844747 2.3574051 780.3243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8400 ave 8400 max 8400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82248 ave 82248 max 82248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164496 ave 164496 max 164496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164496 Ave neighs/atom = 77.3008 Neighbor list builds = 0 Dangerous builds = 0 2128 -7513.77081610677 eV 2.35740505836634 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01