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 -65.1554 0) to (46.0693 65.1554 5.11881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25632 6.03257 5.11881 Created 1300 atoms create_atoms CPU = 0.000961781 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25632 6.03257 5.11881 Created 1300 atoms create_atoms CPU = 0.000812769 secs 1300 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXmApMo9/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXmApMo9/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 38 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 24 atoms, new total = 2576 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 38 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) = 21.23 | 21.23 | 21.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8875.6905 0 -8875.6905 -5309.7818 99 0 -8924.3601 0 -8924.3601 -12073.082 Loop time of 37.9467 on 1 procs for 99 steps with 2576 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 = -8875.69053423 -8924.35270665 -8924.36010626 Force two-norm initial, final = 27.394 0.274976 Force max component initial, final = 5.0071 0.0195953 Final line search alpha, max atom move = 1 0.0195953 Iterations, force evaluations = 99 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.735 | 37.735 | 37.735 | 0.0 | 99.44 Neigh | 0.17483 | 0.17483 | 0.17483 | 0.0 | 0.46 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.011 | | | 0.03 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21258 ave 21258 max 21258 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: 339264 ave 339264 max 339264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339264 Ave neighs/atom = 131.702 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -8924.3601 0 -8924.3601 -12073.082 30729.85 105 0 -8924.9978 0 -8924.9978 -3945.7733 30551.503 Loop time of 1.84922 on 1 procs for 6 steps with 2576 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 = -8924.36010626 -8924.99643719 -8924.99782462 Force two-norm initial, final = 266.466 0.354879 Force max component initial, final = 235.005 0.0253255 Final line search alpha, max atom move = 7.6873e-05 1.94685e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8449 | 1.8449 | 1.8449 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0032 | | | 0.17 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21258 ave 21258 max 21258 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: 339216 ave 339216 max 339216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339216 Ave neighs/atom = 131.683 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 38 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) = 20.66 | 20.66 | 20.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8924.9978 0 -8924.9978 -3945.7733 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2576 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: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23530 ave 23530 max 23530 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: 339488 ave 339488 max 339488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339488 Ave neighs/atom = 131.789 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) = 20.66 | 20.66 | 20.66 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 -8924.9978 -8924.9978 46.029414 130.3108 5.093505 -3945.7733 -3945.7733 -0.99127466 -11835.927 -0.40168319 2.2988913 1831.9062 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2576 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: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23530 ave 23530 max 23530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169744 ave 169744 max 169744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339488 ave 339488 max 339488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339488 Ave neighs/atom = 131.789 Neighbor list builds = 0 Dangerous builds = 0 2576 -8924.99782462221 eV 2.29889133365338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41