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 -43.8882 0) to (35.8316 43.8882 8.86603) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11881 5.07509 5.91069 Created 1184 atoms create_atoms CPU = 0.000608921 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11881 5.07509 5.91069 Created 1184 atoms create_atoms CPU = 0.000351906 secs 1184 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlz4w6j/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlz4w6j/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 26 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 40 atoms, new total = 2328 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 26 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) = 18 | 18 | 18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7992.5977 0 -7992.5977 -7202.1383 59 0 -8044.4166 0 -8044.4166 -14612.891 Loop time of 19.2559 on 1 procs for 59 steps with 2328 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 = -7992.59765035 -8044.40985768 -8044.41658547 Force two-norm initial, final = 28.6304 0.253136 Force max component initial, final = 3.59961 0.0161251 Final line search alpha, max atom move = 1 0.0161251 Iterations, force evaluations = 59 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.132 | 19.132 | 19.132 | 0.0 | 99.36 Neigh | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.55 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006083 | | | 0.03 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14957 ave 14957 max 14957 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: 304560 ave 304560 max 304560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304560 Ave neighs/atom = 130.825 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.01 | 18.01 | 18.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -8044.4166 0 -8044.4166 -14612.891 27885.244 65 0 -8045.5749 0 -8045.5749 -1612.7605 27624.981 Loop time of 1.45119 on 1 procs for 6 steps with 2328 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 = -8044.41658547 -8045.57134559 -8045.57492706 Force two-norm initial, final = 351.48 6.04505 Force max component initial, final = 258.76 5.65742 Final line search alpha, max atom move = 7.78595e-05 0.000440484 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4483 | 1.4483 | 1.4483 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002222 | | | 0.15 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14957 ave 14957 max 14957 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: 304944 ave 304944 max 304944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304944 Ave neighs/atom = 130.99 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 26 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) = 16.66 | 16.66 | 16.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8045.5749 0 -8045.5749 -1612.7605 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14964 ave 14964 max 14964 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: 305536 ave 305536 max 305536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305536 Ave neighs/atom = 131.244 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) = 16.66 | 16.66 | 16.66 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 -8045.5749 -8045.5749 35.634903 87.776498 8.8317782 -1612.7605 -1612.7605 120.40527 -5285.5347 326.84793 2.1488714 1386.0044 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2328 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 | | 2.146e-06 | | |100.00 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14964 ave 14964 max 14964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152768 ave 152768 max 152768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305536 ave 305536 max 305536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305536 Ave neighs/atom = 131.244 Neighbor list builds = 0 Dangerous builds = 0 2328 -8045.57492705512 eV 2.14887139952835 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21