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 -69.722583 0.0000000) to (28.464125 69.722583 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8313901 6.0426239 6.5735082 Created 1196 atoms using lattice units in orthogonal box = (0.0000000 -69.722583 0.0000000) to (28.464125 69.722583 9.8602623) create_atoms CPU = 0.002 seconds 1196 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8313901 6.0426239 6.5735082 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -69.722583 0.0000000) to (28.464125 69.722583 9.8602623) create_atoms CPU = 0.002 seconds 1204 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 35 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 0 atoms, new total = 2400 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 = 7 35 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) = 8.069 | 8.069 | 8.069 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7786.1963 0 -7786.1963 19184.054 49 0 -8099.0674 0 -8099.0674 2787.8529 Loop time of 1.47971 on 1 procs for 49 steps with 2400 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7786.1963489719 -8099.06069847164 -8099.06744783856 Force two-norm initial, final = 268.57174 0.19929932 Force max component initial, final = 35.422297 0.022658634 Final line search alpha, max atom move = 1.0000000 0.022658634 Iterations, force evaluations = 49 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4436 | 1.4436 | 1.4436 | 0.0 | 97.56 Neigh | 0.018417 | 0.018417 | 0.018417 | 0.0 | 1.24 Comm | 0.007474 | 0.007474 | 0.007474 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01021 | | | 0.69 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8675.00 ave 8675 max 8675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167341.0 ave 167341 max 167341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167341 Ave neighs/atom = 69.725417 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.084 | 8.084 | 8.084 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -8099.0674 0 -8099.0674 2787.8529 39137.202 55 0 -8099.4001 0 -8099.4001 -39.358915 39281.272 Loop time of 0.150238 on 1 procs for 6 steps with 2400 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 = -8099.06744783857 -8099.39972461392 -8099.40006518499 Force two-norm initial, final = 145.51005 2.4818311 Force max component initial, final = 136.56989 2.0743193 Final line search alpha, max atom move = 0.00019257769 0.00039946762 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14608 | 0.14608 | 0.14608 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059578 | 0.00059578 | 0.00059578 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00356 | | | 2.37 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8766.00 ave 8766 max 8766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167592.0 ave 167592 max 167592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167592 Ave neighs/atom = 69.830000 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 35 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) = 7.716 | 7.716 | 7.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8099.4001 0 -8099.4001 -39.358915 Loop time of 2.111e-06 on 1 procs for 0 steps with 2400 atoms 189.5% 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 | | 2.111e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8881.00 ave 8881 max 8881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167504.0 ave 167504 max 167504 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 = 167504 Ave neighs/atom = 69.793333 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) = 7.716 | 7.716 | 7.716 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 -8099.4001 -8099.4001 28.462898 140.15787 9.8466599 -39.358915 -39.358915 -51.671697 18.084093 -84.489142 2.6539075 870.60611 Loop time of 2.496e-06 on 1 procs for 0 steps with 2400 atoms 240.4% 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 | | 2.496e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8881.00 ave 8881 max 8881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167504.0 ave 167504 max 167504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335008.0 ave 335008 max 335008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335008 Ave neighs/atom = 139.58667 Neighbor list builds = 0 Dangerous builds = 0 2400 -8099.40006518499 eV 2.65390749702661 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01