LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Dec 2020 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -42.794989 0.0000000) to (42.790963 42.794989 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6802164 5.6802164 4.0254352 Created 454 atoms create_atoms CPU = 0.000 seconds 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6802164 5.6802164 4.0254352 Created 454 atoms create_atoms CPU = 0.000 seconds 454 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 11 21 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 = 900 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 11 21 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) = 7.236 | 7.236 | 7.236 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2995.8424 0 -2995.8424 13619.997 78 0 -3036.5773 0 -3036.5773 -25.58858 Loop time of 0.765126 on 1 procs for 78 steps with 900 atoms 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2995.84239612693 -3036.57475659263 -3036.57730305612 Force two-norm initial, final = 28.903998 0.14370994 Force max component initial, final = 7.3669308 0.033677903 Final line search alpha, max atom move = 1.0000000 0.033677903 Iterations, force evaluations = 78 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72963 | 0.72963 | 0.72963 | 0.0 | 95.36 Neigh | 0.0040034 | 0.0040034 | 0.0040034 | 0.0 | 0.52 Comm | 0.0073432 | 0.0073432 | 0.0073432 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02415 | | | 3.16 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7264.00 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62710.0 ave 62710 max 62710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62710 Ave neighs/atom = 69.677778 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.236 | 7.236 | 7.236 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -3036.5773 0 -3036.5773 -25.58858 14743.066 79 0 -3036.5784 0 -3036.5784 357.67156 14735.643 Loop time of 0.0133431 on 1 procs for 1 steps with 900 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 = -3036.57730305612 -3036.57730305612 -3036.5783817615 Force two-norm initial, final = 5.8643213 0.65968210 Force max component initial, final = 4.9399866 0.51468995 Final line search alpha, max atom move = 0.00020242970 0.00010418853 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012858 | 0.012858 | 0.012858 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001337 | 0.0001337 | 0.0001337 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003518 | | | 2.64 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279.00 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62724.0 ave 62724 max 62724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62724 Ave neighs/atom = 69.693333 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 11 21 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) = 6.868 | 6.868 | 6.868 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3036.5784 0 -3036.5784 357.67156 Loop time of 2.0999e-06 on 1 procs for 0 steps with 900 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279.00 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730.0 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 69.700000 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) = 6.868 | 6.868 | 6.868 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 -3036.5784 -3036.5784 42.777817 85.589977 4.0246449 357.67156 357.67156 -42.027686 1059.0922 55.950204 2.5562446 189.39196 Loop time of 2.89991e-06 on 1 procs for 0 steps with 900 atoms 241.4% 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 | | 2.9e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279.00 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62730.0 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125460.0 ave 125460 max 125460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125460 Ave neighs/atom = 139.40000 Neighbor list builds = 0 Dangerous builds = 0 900 -3036.5783817615 eV 2.5562446191348 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00