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 -37.9657 0) to (46.4939 37.9657 8.86603) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9174 5.52176 5.91069 Created 1321 atoms create_atoms CPU = 0.000625849 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9174 5.52176 5.91069 Created 1321 atoms create_atoms CPU = 0.000497103 secs 1321 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeOf2GV/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXeOf2GV/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 = 14 23 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 44 atoms, new total = 2598 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 = 14 23 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) = 18.46 | 18.46 | 18.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8897.8807 0 -8897.8807 -9379.2883 96 0 -8973.1546 0 -8973.1546 -24097.56 Loop time of 33.3039 on 1 procs for 96 steps with 2598 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 = -8897.88068406 -8973.14609619 -8973.15460713 Force two-norm initial, final = 28.6896 0.268986 Force max component initial, final = 3.58606 0.0146112 Final line search alpha, max atom move = 1 0.0146112 Iterations, force evaluations = 96 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.164 | 33.164 | 33.164 | 0.0 | 99.58 Neigh | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.34 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009997 | | | 0.03 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15600 ave 15600 max 15600 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: 335184 ave 335184 max 335184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335184 Ave neighs/atom = 129.016 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.44 | 18.44 | 18.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -8973.1546 0 -8973.1546 -24097.56 31300.167 104 0 -8975.9497 0 -8975.9497 -5551.3139 30879.753 Loop time of 2.03083 on 1 procs for 8 steps with 2598 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 = -8973.15460713 -8975.94522994 -8975.94971352 Force two-norm initial, final = 583.697 5.75191 Force max component initial, final = 430.968 5.46668 Final line search alpha, max atom move = 4.73174e-05 0.000258669 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0269 | 2.0269 | 2.0269 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003002 | | | 0.15 Nlocal: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15618 ave 15618 max 15618 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: 335294 ave 335294 max 335294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335294 Ave neighs/atom = 129.059 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 = 14 23 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) = 17.07 | 17.07 | 17.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8975.9497 0 -8975.9497 -5551.3139 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15734 ave 15734 max 15734 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: 337486 ave 337486 max 337486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337486 Ave neighs/atom = 129.902 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) = 17.07 | 17.07 | 17.07 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 -8975.9497 -8975.9497 46.21067 75.931419 8.8005545 -5551.3139 -5551.3139 281.90769 -16846.396 -89.453874 2.2690005 1563.5184 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2598 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: 2598 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15734 ave 15734 max 15734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168743 ave 168743 max 168743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 337486 ave 337486 max 337486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337486 Ave neighs/atom = 129.902 Neighbor list builds = 0 Dangerous builds = 0 2598 -8975.94971352499 eV 2.26900047183458 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36