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_CuH__SM_404135993060_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 Created orthogonal box = (0 -57.0042 0) to (34.9056 57.0042 8.86603) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62994 5.51619 5.91069 Created 1492 atoms create_atoms CPU = 0.000479937 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62994 5.51619 5.91069 Created 1492 atoms create_atoms CPU = 0.000344992 secs 1492 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXx9zaxI/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXx9zaxI/CuH.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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 11 34 3 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 32 atoms, new total = 2952 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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 11 34 3 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) = 20.19 | 20.19 | 20.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10172.937 0 -10172.937 -7391.1882 86 0 -10222.203 0 -10222.203 -14221.147 Loop time of 33.2219 on 1 procs for 86 steps with 2952 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 = -10172.936918 -10222.1931337 -10222.2032458 Force two-norm initial, final = 24.5781 0.31647 Force max component initial, final = 2.86591 0.0247578 Final line search alpha, max atom move = 1 0.0247578 Iterations, force evaluations = 86 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.058 | 33.058 | 33.058 | 0.0 | 99.51 Neigh | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.41 Comm | 0.018391 | 0.018391 | 0.018391 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01005 | | | 0.03 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18127 ave 18127 max 18127 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: 387764 ave 387764 max 387764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387764 Ave neighs/atom = 131.356 Neighbor list builds = 2 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.2 | 20.2 | 20.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -10222.203 0 -10222.203 -14221.147 35282.701 91 0 -10223.319 0 -10223.319 -3077.5386 35001.246 Loop time of 1.46161 on 1 procs for 5 steps with 2952 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10222.2032458 -10223.3132402 -10223.3190815 Force two-norm initial, final = 392.954 4.4072 Force max component initial, final = 293.103 3.84999 Final line search alpha, max atom move = 4.05902e-05 0.000156272 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002079 | | | 0.14 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18099 ave 18099 max 18099 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: 387630 ave 387630 max 387630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387630 Ave neighs/atom = 131.311 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 = 6.9 ghost atom cutoff = 11.5 binsize = 3.45, bins = 11 34 3 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) = 18.83 | 18.83 | 18.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10223.319 0 -10223.319 -3077.5386 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18141 ave 18141 max 18141 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: 388420 ave 388420 max 388420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388420 Ave neighs/atom = 131.579 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) = 18.83 | 18.83 | 18.83 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 -10223.319 -10223.319 34.779022 114.00849 8.8273217 -3077.5386 -3077.5386 175.59363 -9311.9774 -96.231864 2.2434775 971.85345 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18141 ave 18141 max 18141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194210 ave 194210 max 194210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 388420 ave 388420 max 388420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388420 Ave neighs/atom = 131.579 Neighbor list builds = 0 Dangerous builds = 0 2952 -10223.3190815358 eV 2.24347753866213 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35