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_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 -51.1274 0) to (25.5619 51.1274 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.08991 4.08991 3.615 Created 402 atoms create_atoms CPU = 0.000272036 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.08991 4.08991 3.615 Created 402 atoms create_atoms CPU = 0.000129938 secs 402 atoms in group lower Displacing atoms ... 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 7 26 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 8 atoms, new total = 796 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.238 | 7.238 | 7.238 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2784.3654 0 -2784.3654 12633.242 22 0 -2808.634 0 -2808.634 -2085.7295 Loop time of 0.187226 on 1 procs for 22 steps with 796 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2784.36537771 -2808.63159241 -2808.63395244 Force two-norm initial, final = 38.3021 0.141239 Force max component initial, final = 10.9426 0.0215357 Final line search alpha, max atom move = 1 0.0215357 Iterations, force evaluations = 22 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18474 | 0.18474 | 0.18474 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008538 | | | 0.46 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7437 ave 7437 max 7437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78992 ave 78992 max 78992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78992 Ave neighs/atom = 99.2362 Neighbor list builds = 0 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.238 | 7.238 | 7.238 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -2808.634 0 -2808.634 -2085.7295 9448.9958 24 0 -2808.6419 0 -2808.6419 -592.00971 9438.7956 Loop time of 0.027241 on 1 procs for 2 steps with 796 atoms 110.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2808.63395244 -2808.64006551 -2808.64191456 Force two-norm initial, final = 14.0905 0.14581 Force max component initial, final = 12.4482 0.0198829 Final line search alpha, max atom move = 0.00037932 7.54198e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026438 | 0.026438 | 0.026438 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005805 | | | 2.13 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7473 ave 7473 max 7473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78340 ave 78340 max 78340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78340 Ave neighs/atom = 98.4171 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 7 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.87 | 6.87 | 6.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2808.6419 0 -2808.6419 -592.00971 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78372 ave 78372 max 78372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78372 Ave neighs/atom = 98.4573 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) = 6.87 | 6.87 | 6.87 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 -2808.6419 -2808.6419 25.523525 102.25487 3.6165286 -592.00971 -592.00971 0.30246513 -1775.3243 -1.0072445 2.3518874 207.24367 Loop time of 1.90735e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7491 ave 7491 max 7491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78372 ave 78372 max 78372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156744 ave 156744 max 156744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156744 Ave neighs/atom = 196.915 Neighbor list builds = 0 Dangerous builds = 0 796 -2808.64191456247 eV 2.35188737366127 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00