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 -42.983912 0.0000000) to (24.814449 42.983912 6.9722583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5301182 6.0322648 6.9722583 Created 458 atoms create_atoms CPU = 0.001 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5301182 6.0322648 6.9722583 Created 458 atoms create_atoms CPU = 0.001 seconds 458 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 = 7 21 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 = 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 = 7 21 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) = 7.276 | 7.276 | 7.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3020.5694 0 -3020.5694 1714.1065 31 0 -3032.0065 0 -3032.0065 -2933.2723 Loop time of 0.497631 on 1 procs for 31 steps with 900 atoms 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.56936465232 -3032.00356490126 -3032.00646235563 Force two-norm initial, final = 18.201259 0.12980938 Force max component initial, final = 3.7215890 0.017447846 Final line search alpha, max atom move = 1.0000000 0.017447846 Iterations, force evaluations = 31 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49208 | 0.49208 | 0.49208 | 0.0 | 98.88 Neigh | 0.0017716 | 0.0017716 | 0.0017716 | 0.0 | 0.36 Comm | 0.001968 | 0.001968 | 0.001968 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00181 | | | 0.36 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5000.00 ave 5000 max 5000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62424.0 ave 62424 max 62424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62424 Ave neighs/atom = 69.360000 Neighbor list builds = 1 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.276 | 7.276 | 7.276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3032.0065 0 -3032.0065 -2933.2723 14873.53 34 0 -3032.0423 0 -3032.0423 -657.72674 14828.212 Loop time of 0.0449446 on 1 procs for 3 steps with 900 atoms 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.00646235563 -3032.0422826665 -3032.04231570005 Force two-norm initial, final = 34.447906 0.33213923 Force max component initial, final = 24.643008 0.29071298 Final line search alpha, max atom move = 0.0011309868 0.00032879254 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044093 | 0.044093 | 0.044093 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001878 | 0.0001878 | 0.0001878 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006633 | | | 1.48 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4992.00 ave 4992 max 4992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62368.0 ave 62368 max 62368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62368 Ave neighs/atom = 69.297778 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 = 7 21 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) = 6.907 | 6.907 | 6.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3032.0423 0 -3032.0423 -657.72674 Loop time of 2.6999e-06 on 1 procs for 0 steps with 900 atoms 111.1% 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 | | 2.7e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4992.00 ave 4992 max 4992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62392.0 ave 62392 max 62392 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 = 62392 Ave neighs/atom = 69.324444 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) = 6.907 | 6.907 | 6.907 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 -3032.0423 -3032.0423 24.774964 85.967824 6.9620931 -657.72674 -657.72674 -8.8562241 -1995.6895 31.365509 2.6095258 708.05959 Loop time of 2.40002e-06 on 1 procs for 0 steps with 900 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4992.00 ave 4992 max 4992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62392.0 ave 62392 max 62392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124784.0 ave 124784 max 124784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124784 Ave neighs/atom = 138.64889 Neighbor list builds = 0 Dangerous builds = 0 900 -3032.04231570005 eV 2.60952576885594 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00