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 -63.9375 0) to (36.9122 63.9375 6.26923) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67881 5.73766 6.26923 Created 1249 atoms create_atoms CPU = 0.000555992 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67881 5.73766 6.26923 Created 1249 atoms create_atoms CPU = 0.000460148 secs 1249 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtWnfYE/CuH.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtWnfYE/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 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 14 atoms, new total = 2484 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 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) = 21.24 | 21.24 | 21.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8563.3784 0 -8563.3784 -5659.8847 43 0 -8598.4449 0 -8598.4449 -9371.4889 Loop time of 15.0238 on 1 procs for 43 steps with 2484 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 = -8563.37843318 -8598.43756274 -8598.44491095 Force two-norm initial, final = 27.1399 0.261705 Force max component initial, final = 3.72333 0.0190044 Final line search alpha, max atom move = 1 0.0190044 Iterations, force evaluations = 43 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.955 | 14.955 | 14.955 | 0.0 | 99.54 Neigh | 0.054366 | 0.054366 | 0.054366 | 0.0 | 0.36 Comm | 0.009681 | 0.009681 | 0.009681 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004564 | | | 0.03 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20891 ave 20891 max 20891 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: 327544 ave 327544 max 327544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327544 Ave neighs/atom = 131.862 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.21 | 21.21 | 21.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -8598.4449 0 -8598.4449 -9371.4889 29591.739 47 0 -8598.7948 0 -8598.7948 -2653.6291 29449.322 Loop time of 1.22382 on 1 procs for 4 steps with 2484 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8598.44491095 -8598.79482679 -8598.79484117 Force two-norm initial, final = 204.405 0.315259 Force max component initial, final = 153.607 0.0877152 Final line search alpha, max atom move = 0.00173766 0.00015242 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001934 | | | 0.16 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19911 ave 19911 max 19911 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: 327930 ave 327930 max 327930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327930 Ave neighs/atom = 132.017 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 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) = 19.46 | 19.46 | 19.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8598.7948 0 -8598.7948 -2653.6291 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2484 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20303 ave 20303 max 20303 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: 328178 ave 328178 max 328178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328178 Ave neighs/atom = 132.117 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) = 19.46 | 19.46 | 19.46 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 -8598.7948 -8598.7948 36.830456 127.875 6.2529154 -2653.6291 -2653.6291 -3.8701796 -7961.7769 4.7596839 2.2060701 1034.9954 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2484 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20303 ave 20303 max 20303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164089 ave 164089 max 164089 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328178 ave 328178 max 328178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328178 Ave neighs/atom = 132.117 Neighbor list builds = 0 Dangerous builds = 0 2484 -8598.79484117005 eV 2.20607012999847 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17