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 -40.8165 0) to (6.24817 40.8165 8.83625) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24817 5.10161 5.89083 Created 198 atoms create_atoms CPU = 0.000164986 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24817 5.10161 5.89083 Created 198 atoms create_atoms CPU = 5.57899e-05 secs 198 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZyxTjc/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZyxTjc/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 = 3 29 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 11 atoms, new total = 385 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 = 3 29 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) = 8.421 | 8.421 | 8.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2429.038 0 -2429.038 804472.68 9 0 -7255.8008 0 -7255.8008 -549603.75 Loop time of 3.58823 on 1 procs for 9 steps with 385 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2429.03803756 -7255.7987875 -7255.80084967 Force two-norm initial, final = 741.48 1923.62 Force max component initial, final = 146.951 1013.93 Final line search alpha, max atom move = 1.57477e-09 1.5967e-06 Iterations, force evaluations = 9 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5816 | 3.5816 | 3.5816 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053358 | 0.0053358 | 0.0053358 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001275 | | | 0.04 Nlocal: 385 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 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: 29884 ave 29884 max 29884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29884 Ave neighs/atom = 77.6208 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 : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.421 | 8.421 | 8.421 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -7255.8008 0 -7255.8008 -549603.75 4506.9893 10 0 -7255.801 0 -7255.801 19150.871 4506.9893 Loop time of 0.396586 on 1 procs for 1 steps with 385 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 = -7255.80084967 -7255.80084967 -7255.8009798 Force two-norm initial, final = 1954.39 1200.14 Force max component initial, final = 1013.93 685.57 Final line search alpha, max atom move = 2.87827e-09 1.97326e-06 Iterations, force evaluations = 1 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39479 | 0.39479 | 0.39479 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001272 | | | 0.32 Nlocal: 385 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 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: 29880 ave 29880 max 29880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29880 Ave neighs/atom = 77.6104 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 = 3 29 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) = 7.928 | 7.928 | 7.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7255.801 0 -7255.801 19150.871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 385 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: 385 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 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: 29880 ave 29880 max 29880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29880 Ave neighs/atom = 77.6104 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) = 7.928 | 7.928 | 7.928 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 -7255.801 -7255.801 6.2481714 81.632984 8.8362485 19150.871 19150.871 205913.37 -392172.06 243711.3 1.8485248 377.37095 Loop time of 1.19209e-06 on 1 procs for 0 steps with 385 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: 385 ave 385 max 385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29880 ave 29880 max 29880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29880 Ave neighs/atom = 77.6104 Neighbor list builds = 0 Dangerous builds = 0 385 -7255.80097980201 eV 1.84852478854691 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04