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 -49.7641 0) to (13.5431 49.7641 8.86603) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80418 5.52894 5.91069 Created 508 atoms create_atoms CPU = 0.000280142 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80418 5.52894 5.91069 Created 508 atoms create_atoms CPU = 0.000155926 secs 508 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkdcWqI/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkdcWqI/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 = 4 29 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 16 atoms, new total = 1000 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 = 4 29 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) = 11.62 | 11.62 | 11.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3436.2589 0 -3436.2589 -6266.7173 73 0 -3459.8147 0 -3459.8147 -13806.333 Loop time of 11.7622 on 1 procs for 73 steps with 1000 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 = -3436.25890256 -3459.81206285 -3459.81471624 Force two-norm initial, final = 19.9007 0.156629 Force max component initial, final = 3.7279 0.0136573 Final line search alpha, max atom move = 1 0.0136573 Iterations, force evaluations = 73 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.718 | 11.718 | 11.718 | 0.0 | 99.62 Neigh | 0.030715 | 0.030715 | 0.030715 | 0.0 | 0.26 Comm | 0.0095468 | 0.0095468 | 0.0095468 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00385 | | | 0.03 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10976 ave 10976 max 10976 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: 131184 ave 131184 max 131184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131184 Ave neighs/atom = 131.184 Neighbor list builds = 1 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.61 | 11.61 | 11.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -3459.8147 0 -3459.8147 -13806.333 11950.703 79 0 -3460.1802 0 -3460.1802 -2972.052 11857.949 Loop time of 0.669919 on 1 procs for 6 steps with 1000 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 = -3459.81471624 -3460.17978071 -3460.18015508 Force two-norm initial, final = 130.534 0.18931 Force max component initial, final = 100.398 0.0189062 Final line search alpha, max atom move = 0.00039765 7.51805e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66803 | 0.66803 | 0.66803 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001388 | | | 0.21 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11036 ave 11036 max 11036 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: 131392 ave 131392 max 131392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131392 Ave neighs/atom = 131.392 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 = 4 29 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) = 11.12 | 11.12 | 11.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3460.1802 0 -3460.1802 -2972.052 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11184 ave 11184 max 11184 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: 131608 ave 131608 max 131608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131608 Ave neighs/atom = 131.608 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) = 11.12 | 11.12 | 11.12 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 -3460.1802 -3460.1802 13.501457 99.528224 8.8243487 -2972.052 -2972.052 -2.3579715 -8913.718 -0.08012282 2.2576758 428.3545 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11184 ave 11184 max 11184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65804 ave 65804 max 65804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131608 ave 131608 max 131608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131608 Ave neighs/atom = 131.608 Neighbor list builds = 0 Dangerous builds = 0 1000 -3460.18015507959 eV 2.25767580072267 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13