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_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 Created orthogonal box = (0 -56.3527 0) to (28.1746 56.3527 3.60738) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08066 5.08066 3.60738 Created 490 atoms create_atoms CPU = 0.000311852 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08066 5.08066 3.60738 Created 490 atoms create_atoms CPU = 0.000164032 secs 490 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXb1SinT/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXb1SinT/CCu_v2.bop.table with DATE: 2015-07-06 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 10 40 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 7 atoms, new total = 973 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 10 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15418 0 -15418 -1.0657633e+10 1 0 -15418 0 -15418 -1.0657633e+10 Loop time of 4.51936 on 1 procs for 1 steps with 973 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -15417.9996259 -15417.9996259 -15417.9996259 Force two-norm initial, final = 3.62036e+07 3.62036e+07 Force max component initial, final = 1.21644e+07 1.21644e+07 Final line search alpha, max atom move = 7.30144e-24 8.88178e-17 Iterations, force evaluations = 1 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5141 | 4.5141 | 4.5141 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041711 | 0.0041711 | 0.0041711 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001099 | | | 0.02 Nlocal: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 77.0956 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -15418 0 -15418 -1.0657633e+10 11454.985 3 0 -16211.974 0 -16211.974 -9.9156349e+09 11452.687 Loop time of 8.05872 on 1 procs for 2 steps with 973 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -15417.9996259 -16211.9739701 -16211.9739701 Force two-norm initial, final = 1.66038e+08 1.5633e+08 Force max component initial, final = 1.44696e+08 1.34577e+08 Final line search alpha, max atom move = 4.22387e-25 5.68434e-17 Iterations, force evaluations = 2 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0338 | 8.0338 | 8.0338 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006614 | 0.006614 | 0.006614 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01832 | | | 0.23 Nlocal: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 77.0956 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 = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 10 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.583 | 9.583 | 9.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16211.974 0 -16211.974 -9.9156349e+09 Loop time of 1.90735e-06 on 1 procs for 0 steps with 973 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: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 77.0956 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) = 9.583 | 9.583 | 9.583 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 -16211.974 -16211.974 28.170807 112.70548 3.6071408 -9.9156349e+09 -9.9156349e+09 -1.8824123e+10 -1.431683e+09 -9.4910988e+09 1.8035497 575.88883 Loop time of 1.19209e-06 on 1 procs for 0 steps with 973 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 | | 1.192e-06 | | |100.00 Nlocal: 973 ave 973 max 973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13846 ave 13846 max 13846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37507 ave 37507 max 37507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75014 ave 75014 max 75014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75014 Ave neighs/atom = 77.0956 Neighbor list builds = 0 Dangerous builds = 0 973 -16211.9739701301 eV 1.80354971934938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13