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 -47.3353 0) to (22.3124 47.3353 5.11881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69734 5.81266 5.11881 Created 459 atoms create_atoms CPU = 0.000265121 secs 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69734 5.81266 5.11881 Created 459 atoms create_atoms CPU = 0.000151873 secs 459 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiwRJsg/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiwRJsg/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 = 7 28 2 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 13 atoms, new total = 905 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 = 7 28 2 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) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3115.9742 0 -3115.9742 -5262.9972 53 0 -3129.1898 0 -3129.1898 -9928.7709 Loop time of 7.29077 on 1 procs for 53 steps with 905 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 = -3115.97416831 -3129.18709458 -3129.18979631 Force two-norm initial, final = 15.6889 0.165126 Force max component initial, final = 3.18842 0.0217706 Final line search alpha, max atom move = 1 0.0217706 Iterations, force evaluations = 53 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2365 | 7.2365 | 7.2365 | 0.0 | 99.26 Neigh | 0.044553 | 0.044553 | 0.044553 | 0.0 | 0.61 Comm | 0.0071466 | 0.0071466 | 0.0071466 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00256 | | | 0.04 Nlocal: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11680 ave 11680 max 11680 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: 118930 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 131.414 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -3129.1898 0 -3129.1898 -9928.7709 10812.581 57 0 -3129.3319 0 -3129.3319 -2836.0239 10757.384 Loop time of 0.53791 on 1 procs for 4 steps with 905 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3129.18979631 -3129.32908161 -3129.33190268 Force two-norm initial, final = 77.0661 0.210915 Force max component initial, final = 56.9824 0.032886 Final line search alpha, max atom move = 0.000217167 7.14175e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53627 | 0.53627 | 0.53627 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001165 | | | 0.22 Nlocal: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11636 ave 11636 max 11636 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: 119476 ave 119476 max 119476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119476 Ave neighs/atom = 132.018 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 = 7 28 2 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 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3129.3319 0 -3129.3319 -2836.0239 Loop time of 1.19209e-06 on 1 procs for 0 steps with 905 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: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11647 ave 11647 max 11647 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: 119520 ave 119520 max 119520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119520 Ave neighs/atom = 132.066 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 | 11 | 11 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 -3129.3319 -3129.3319 22.231951 94.670578 5.111096 -2836.0239 -2836.0239 4.0897177 -8513.304 1.1427136 2.1946109 570.94386 Loop time of 9.53674e-07 on 1 procs for 0 steps with 905 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: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11647 ave 11647 max 11647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59760 ave 59760 max 59760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119520 ave 119520 max 119520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119520 Ave neighs/atom = 132.066 Neighbor list builds = 0 Dangerous builds = 0 905 -3129.33190267931 eV 2.19461093643195 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08