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 -39.6587 0) to (8.09457 39.6587 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85674 5.28735 5.91144 Created 242 atoms create_atoms CPU = 0.000185013 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85674 5.28735 5.91144 Created 242 atoms create_atoms CPU = 0.000105143 secs 242 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOz2w5o/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXOz2w5o/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 = 3 27 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 8 atoms, new total = 476 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 = 3 27 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) = 11.03 | 11.03 | 11.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1664.8177 0 -1664.8177 3862.6647 24 0 -1675.5913 0 -1675.5913 -2078.2415 Loop time of 0.173311 on 1 procs for 24 steps with 476 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1664.81765748 -1675.59047175 -1675.5912556 Force two-norm initial, final = 21.6041 0.0658485 Force max component initial, final = 6.46451 0.00689945 Final line search alpha, max atom move = 1 0.00689945 Iterations, force evaluations = 24 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17181 | 0.17181 | 0.17181 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006659 | | | 0.38 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2828 ave 2828 max 2828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18372 ave 18372 max 18372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36744 ave 36744 max 36744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36744 Ave neighs/atom = 77.1933 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.03 | 11.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -1675.5913 0 -1675.5913 -2078.2415 5693.0709 26 0 -1675.6033 0 -1675.6033 635.76647 5681.7618 Loop time of 0.0152099 on 1 procs for 2 steps with 476 atoms 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1675.5912556 -1675.60168592 -1675.60326675 Force two-norm initial, final = 15.1315 2.18147 Force max component initial, final = 14.0142 2.16392 Final line search alpha, max atom move = 0.00021113 0.000456868 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014909 | 0.014909 | 0.014909 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002325 | | | 1.53 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2819 ave 2819 max 2819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18350 ave 18350 max 18350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36700 ave 36700 max 36700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36700 Ave neighs/atom = 77.1008 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 = 3 27 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) = 9.902 | 9.902 | 9.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1675.6033 0 -1675.6033 635.76647 Loop time of 9.53674e-07 on 1 procs for 0 steps with 476 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18352 ave 18352 max 18352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36704 ave 36704 max 36704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36704 Ave neighs/atom = 77.1092 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) = 9.902 | 9.902 | 9.902 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 -1675.6033 -1675.6033 8.0918959 79.317466 8.8524586 635.76647 635.76647 609.9927 1226.3345 70.97225 2.32764 335.40816 Loop time of 1.90735e-06 on 1 procs for 0 steps with 476 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 | | 1.907e-06 | | |100.00 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18352 ave 18352 max 18352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36704 ave 36704 max 36704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36704 Ave neighs/atom = 77.1092 Neighbor list builds = 0 Dangerous builds = 0 476 -1675.60326675261 eV 2.3276400036926 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00