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 -52.179629 0.0000000) to (30.123599 52.179629 6.9722583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4550569 6.2113814 6.9722583 Created 676 atoms create_atoms CPU = 0.001 seconds 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4550569 6.2113814 6.9722583 Created 676 atoms create_atoms CPU = 0.001 seconds 676 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 = 8 26 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 20 atoms, new total = 1332 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 = 8 26 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) = 7.446 | 7.446 | 7.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4468.2393 0 -4468.2393 3759.1967 65 0 -4490.2021 0 -4490.2021 -1483.1019 Loop time of 0.667965 on 1 procs for 65 steps with 1332 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 = -4468.23932925403 -4490.1981035928 -4490.2020734214 Force two-norm initial, final = 31.844673 0.15178378 Force max component initial, final = 6.0081847 0.018834247 Final line search alpha, max atom move = 0.92525557 0.017426492 Iterations, force evaluations = 65 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65874 | 0.65874 | 0.65874 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052719 | 0.0052719 | 0.0052719 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003955 | | | 0.59 Nlocal: 1332.00 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6622.00 ave 6622 max 6622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92496.0 ave 92496 max 92496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92496 Ave neighs/atom = 69.441441 Neighbor list builds = 0 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.446 | 7.446 | 7.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4490.2021 0 -4490.2021 -1483.1019 21918.524 67 0 -4490.2277 0 -4490.2277 -14.996632 21875.466 Loop time of 0.022579 on 1 procs for 2 steps with 1332 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 = -4490.20207342142 -4490.22464619032 -4490.2276896422 Force two-norm initial, final = 32.396099 4.3310229 Force max component initial, final = 29.879649 4.3112346 Final line search alpha, max atom move = 9.9602409e-05 0.00042940935 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021886 | 0.021886 | 0.021886 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001764 | 0.0001764 | 0.0001764 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005163 | | | 2.29 Nlocal: 1332.00 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6597.00 ave 6597 max 6597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92636.0 ave 92636 max 92636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92636 Ave neighs/atom = 69.546547 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 = 8 26 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) = 7.077 | 7.077 | 7.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4490.2277 0 -4490.2277 -14.996632 Loop time of 2.30013e-06 on 1 procs for 0 steps with 1332 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1332.00 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6600.00 ave 6600 max 6600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92668.0 ave 92668 max 92668 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 = 92668 Ave neighs/atom = 69.570571 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) = 7.077 | 7.077 | 7.077 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 -4490.2277 -4490.2277 30.1126 104.35926 6.9611034 -14.996632 -14.996632 315.64295 -388.57137 27.938527 2.6228848 939.22827 Loop time of 3.20002e-06 on 1 procs for 0 steps with 1332 atoms 156.2% 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 | | 3.2e-06 | | |100.00 Nlocal: 1332.00 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6600.00 ave 6600 max 6600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92668.0 ave 92668 max 92668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185336.0 ave 185336 max 185336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185336 Ave neighs/atom = 139.14114 Neighbor list builds = 0 Dangerous builds = 0 1332 -4490.2276896422 eV 2.6228847644537 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00