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 -75.955785 0.0000000) to (37.975880 75.955785 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5470386 5.5470386 4.0254352 Created 713 atoms create_atoms CPU = 0.001 seconds 713 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5470386 5.5470386 4.0254352 Created 713 atoms create_atoms CPU = 0.000 seconds 713 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 = 10 38 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 7 atoms, new total = 1419 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 = 10 38 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) = 7.845 | 7.845 | 7.845 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4765.3807 0 -4765.3807 4997.2738 39 0 -4788.1874 0 -4788.1874 865.14661 Loop time of 0.327948 on 1 procs for 39 steps with 1419 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 = -4765.38065690038 -4788.18306972434 -4788.18743743076 Force two-norm initial, final = 29.543011 0.19474465 Force max component initial, final = 7.6014980 0.062860537 Final line search alpha, max atom move = 1.0000000 0.062860537 Iterations, force evaluations = 39 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.316 | 0.316 | 0.316 | 0.0 | 96.36 Neigh | 0.0049299 | 0.0049299 | 0.0049299 | 0.0 | 1.50 Comm | 0.0043714 | 0.0043714 | 0.0043714 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002645 | | | 0.81 Nlocal: 1419.00 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10957.0 ave 10957 max 10957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98907.0 ave 98907 max 98907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98907 Ave neighs/atom = 69.701903 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.845 | 7.845 | 7.845 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -4788.1874 0 -4788.1874 865.14661 23222.637 40 0 -4788.1881 0 -4788.1881 678.10675 23228.471 Loop time of 0.0181933 on 1 procs for 1 steps with 1419 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 = -4788.18743743076 -4788.18743743076 -4788.18809585179 Force two-norm initial, final = 4.1639331 2.3167821 Force max component initial, final = 4.1020183 2.2924957 Final line search alpha, max atom move = 0.00024378243 0.00055887018 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0175 | 0.0175 | 0.0175 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002016 | 0.0002016 | 0.0002016 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004912 | | | 2.70 Nlocal: 1419.00 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10957.0 ave 10957 max 10957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98910.0 ave 98910 max 98910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98910 Ave neighs/atom = 69.704017 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 = 10 38 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) = 7.477 | 7.477 | 7.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4788.1881 0 -4788.1881 678.10675 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1419 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1419.00 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10957.0 ave 10957 max 10957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98910.0 ave 98910 max 98910 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 = 98910 Ave neighs/atom = 69.704017 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) = 7.477 | 7.477 | 7.477 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 -4788.1881 -4788.1881 37.973956 151.91157 4.0266504 678.10675 678.10675 -158.11616 2211.1856 -18.749214 2.5349308 583.14367 Loop time of 2.30013e-06 on 1 procs for 0 steps with 1419 atoms 217.4% 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: 1419.00 ave 1419 max 1419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10957.0 ave 10957 max 10957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98910.0 ave 98910 max 98910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197820.0 ave 197820 max 197820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197820 Ave neighs/atom = 139.40803 Neighbor list builds = 0 Dangerous builds = 0 1419 -4788.18809585179 eV 2.53493078049109 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00