LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -63.392617 0.0000000) to (38.819891 63.392617 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2612728 6.1347694 6.5735082 Created 1487 atoms using lattice units in orthogonal box = (0.0000000 -63.392617 0.0000000) to (38.819891 63.392617 9.8602623) create_atoms CPU = 0.002 seconds 1487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2612728 6.1347694 6.5735082 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -63.392617 0.0000000) to (38.819891 63.392617 9.8602623) create_atoms CPU = 0.002 seconds 1493 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 31 3 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 bin: standard Deleted 4 atoms, new total = 2976 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_113843830602_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 31 3 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.615 | 8.615 | 8.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9425.0718 0 -9425.0718 25390.56 78 0 -10041.396 0 -10041.396 3643.5072 Loop time of 2.98009 on 1 procs for 78 steps with 2976 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9425.07178551427 -10041.3877629078 -10041.3960332776 Force two-norm initial, final = 476.96272 0.22355677 Force max component initial, final = 77.608299 0.044654311 Final line search alpha, max atom move = 1.0000000 0.044654311 Iterations, force evaluations = 78 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9232 | 2.9232 | 2.9232 | 0.0 | 98.09 Neigh | 0.023267 | 0.023267 | 0.023267 | 0.0 | 0.78 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01972 | | | 0.66 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9772.00 ave 9772 max 9772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207498.0 ave 207498 max 207498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207498 Ave neighs/atom = 69.723790 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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) = 8.615 | 8.615 | 8.615 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -10041.396 0 -10041.396 3643.5072 48530.13 84 0 -10041.936 0 -10041.936 -165.48235 48769.165 Loop time of 0.173732 on 1 procs for 6 steps with 2976 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 = -10041.3960332776 -10041.9322639289 -10041.936141551 Force two-norm initial, final = 219.81728 9.3698540 Force max component initial, final = 192.94752 6.7178135 Final line search alpha, max atom move = 7.1973078e-05 0.00048350171 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16933 | 0.16933 | 0.16933 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063479 | 0.00063479 | 0.00063479 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003764 | | | 2.17 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9561.00 ave 9561 max 9561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207552.0 ave 207552 max 207552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207552 Ave neighs/atom = 69.741935 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 32 3 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 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) = 8.246 | 8.246 | 8.246 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10041.936 0 -10041.936 -165.48235 Loop time of 1.846e-06 on 1 procs for 0 steps with 2976 atoms 216.7% 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 | | 1.846e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9690.00 ave 9690 max 9690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207353.0 ave 207353 max 207353 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 = 207353 Ave neighs/atom = 69.675067 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) = 8.246 | 8.246 | 8.246 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 -10041.936 -10041.936 38.854425 127.48503 9.8456786 -165.48235 -165.48235 -201.11038 -74.967852 -220.36883 2.5737964 1212.6487 Loop time of 2.618e-06 on 1 procs for 0 steps with 2976 atoms 267.4% 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 | | 2.618e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9690.00 ave 9690 max 9690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207353.0 ave 207353 max 207353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414706.0 ave 414706 max 414706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414706 Ave neighs/atom = 139.35013 Neighbor list builds = 0 Dangerous builds = 0 2976 -10041.936141551 eV 2.57379644394151 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03