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 -37.5718 0) to (26.5647 37.5718 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 4.86995 5.11238 Created 440 atoms create_atoms CPU = 0.000369072 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90327 4.86995 5.11238 Created 440 atoms create_atoms CPU = 0.000215054 secs 440 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 19 2 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 16 atoms, new total = 864 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 19 2 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) = 7.273 | 7.273 | 7.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2988.8646 0 -2988.8646 32093.945 38 0 -3046.3912 0 -3046.3912 6101.3548 Loop time of 0.347468 on 1 procs for 38 steps with 864 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2988.86456641 -3046.38960123 -3046.39122664 Force two-norm initial, final = 71.117 0.120473 Force max component initial, final = 10.1049 0.0165377 Final line search alpha, max atom move = 1 0.0165377 Iterations, force evaluations = 38 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34303 | 0.34303 | 0.34303 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002795 | 0.002795 | 0.002795 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00164 | | | 0.47 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6350 ave 6350 max 6350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86072 ave 86072 max 86072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86072 Ave neighs/atom = 99.6204 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.273 | 7.273 | 7.273 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -3046.3912 0 -3046.3912 6101.3548 10205.176 41 0 -3046.4594 0 -3046.4594 851.18541 10243.706 Loop time of 0.0295889 on 1 procs for 3 steps with 864 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3046.39122664 -3046.45911256 -3046.45938423 Force two-norm initial, final = 51.0687 0.870051 Force max component initial, final = 39.6443 0.852085 Final line search alpha, max atom move = 0.000345703 0.000294568 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028765 | 0.028765 | 0.028765 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000613 | | | 2.07 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6345 ave 6345 max 6345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85648 ave 85648 max 85648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85648 Ave neighs/atom = 99.1296 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 19 2 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) = 6.904 | 6.904 | 6.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3046.4594 0 -3046.4594 851.18541 Loop time of 9.53674e-07 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6309 ave 6309 max 6309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85536 ave 85536 max 85536 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 = 85536 Ave neighs/atom = 99 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) = 6.904 | 6.904 | 6.904 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 -3046.4594 -3046.4594 26.622749 75.143597 5.1204981 851.18541 851.18541 15.686914 2671.3521 -133.48279 2.4072335 439.70574 Loop time of 9.53674e-07 on 1 procs for 0 steps with 864 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: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6309 ave 6309 max 6309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85536 ave 85536 max 85536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171072 ave 171072 max 171072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171072 Ave neighs/atom = 198 Neighbor list builds = 0 Dangerous builds = 0 864 -3046.45938422762 eV 2.40723347607516 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00