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 -53.388 0) to (43.5882 53.388 8.83625) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37389 5.11905 5.89083 Created 1760 atoms create_atoms CPU = 0.000765085 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37389 5.11905 5.89083 Created 1760 atoms create_atoms CPU = 0.000586033 secs 1760 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSPfS6a/CCu_v2.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXSPfS6a/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 = 16 38 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 64 atoms, new total = 3456 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 = 16 38 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) = 16.91 | 16.91 | 16.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 66269.768 0 66269.768 -1.0873329e+09 19 0 -45807.976 0 -45807.976 -132142.19 Loop time of 30.1109 on 1 procs for 19 steps with 3456 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 66269.7675698 -45807.9668594 -45807.9764688 Force two-norm initial, final = 1.31086e+07 3747.22 Force max component initial, final = 2.75888e+06 748.617 Final line search alpha, max atom move = 2.11918e-09 1.58646e-06 Iterations, force evaluations = 19 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.088 | 30.088 | 30.088 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007392 | | | 0.02 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19552 ave 19552 max 19552 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: 264512 ave 264512 max 264512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264512 Ave neighs/atom = 76.537 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) = 16.91 | 16.91 | 16.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -45807.976 0 -45807.976 -132142.19 41125.422 20 0 -45807.977 0 -45807.977 -348993.19 41125.424 Loop time of 3.8031 on 1 procs for 1 steps with 3456 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 = -45807.9764688 -45807.9764688 -45807.9767456 Force two-norm initial, final = 6779.86 7242.95 Force max component initial, final = 5049.87 6177.26 Final line search alpha, max atom move = 7.73534e-10 4.77833e-06 Iterations, force evaluations = 1 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7955 | 3.7955 | 3.7955 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018356 | 0.0018356 | 0.0018356 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005778 | | | 0.15 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19558 ave 19558 max 19558 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: 258736 ave 258736 max 258736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258736 Ave neighs/atom = 74.8657 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 = 16 38 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) = 15.54 | 15.54 | 15.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -45807.977 0 -45807.977 -348993.19 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19558 ave 19558 max 19558 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: 258736 ave 258736 max 258736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258736 Ave neighs/atom = 74.8657 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) = 15.54 | 15.54 | 15.54 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 -45807.977 -45807.977 43.588185 106.77601 8.8362482 -348993.19 -348993.19 -240655.74 -705337.89 -100985.93 2.3274018 1944.9294 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129368 ave 129368 max 129368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258736 ave 258736 max 258736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258736 Ave neighs/atom = 74.8657 Neighbor list builds = 0 Dangerous builds = 0 3456 -45807.9767456294 eV 2.32740177214618 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35