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 -47.861 0) to (29.3065 47.861 8.83625) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.32846 5.43834 5.89083 Created 1068 atoms create_atoms CPU = 0.000355005 secs 1068 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.32846 5.43834 5.89083 Created 1068 atoms create_atoms CPU = 0.000265121 secs 1068 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHclBrZ/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXHclBrZ/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 = 11 34 4 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 60 atoms, new total = 2076 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 = 11 34 4 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) = 14.56 | 14.56 | 14.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16788.914 0 -16788.914 20655.816 19 0 -43243.069 0 -43243.069 -559730.92 Loop time of 17.5962 on 1 procs for 19 steps with 2076 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 = -16788.9136979 -43243.0654445 -43243.0690311 Force two-norm initial, final = 244.197 2284.19 Force max component initial, final = 38.9832 318.323 Final line search alpha, max atom move = 2.4885e-09 7.92147e-07 Iterations, force evaluations = 19 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.581 | 17.581 | 17.581 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01092 | 0.01092 | 0.01092 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004505 | | | 0.03 Nlocal: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14243 ave 14243 max 14243 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: 158534 ave 158534 max 158534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158534 Ave neighs/atom = 76.3651 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -43243.069 0 -43243.069 -559730.92 24788.119 20 0 -43243.069 0 -43243.069 573641.46 24788.112 Loop time of 0.454929 on 1 procs for 1 steps with 2076 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -43243.0690311 -43243.0690311 -43243.0690456 Force two-norm initial, final = 2912.9 2895.55 Force max component initial, final = 1765.92 1501.66 Final line search alpha, max atom move = 5.66278e-07 0.000850359 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45403 | 0.45403 | 0.45403 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006409 | | | 0.14 Nlocal: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 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: 155028 ave 155028 max 155028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155028 Ave neighs/atom = 74.6763 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 = 11 34 4 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) = 13.19 | 13.19 | 13.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -43243.069 0 -43243.069 573641.46 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2076 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: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 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: 155028 ave 155028 max 155028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155028 Ave neighs/atom = 74.6763 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) = 13.19 | 13.19 | 13.19 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 -43243.069 -43243.069 29.30652 95.721913 8.8362466 573641.46 573641.46 -5746.9031 1629611.5 97059.828 2.4038891 1419.0061 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2076 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: 2076 ave 2076 max 2076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77514 ave 77514 max 77514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155028 ave 155028 max 155028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155028 Ave neighs/atom = 74.6763 Neighbor list builds = 0 Dangerous builds = 0 2076 -43243.0690455723 eV 2.40388909497192 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18