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 -45.542601 0.0000000) to (19.720525 45.542601 6.9722583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5735082 5.6928251 6.9722583 Created 384 atoms using lattice units in orthogonal box = (0.0000000 -45.542601 0.0000000) to (19.720525 45.542601 6.9722583) create_atoms CPU = 0.003 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5735082 5.6928251 6.9722583 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -45.542601 0.0000000) to (19.720525 45.542601 6.9722583) create_atoms CPU = 0.002 seconds 396 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 = 5 23 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 bin: standard Deleted 4 atoms, new total = 776 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 = 5 23 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 bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.241 | 7.241 | 7.241 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2449.685 0 -2449.685 42151.718 63 0 -2612.1048 0 -2612.1048 15053.023 Loop time of 1.53065 on 1 procs for 63 steps with 776 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 = -2449.68496098741 -2612.10267665363 -2612.10484129936 Force two-norm initial, final = 98.122041 0.12453080 Force max component initial, final = 14.433720 0.021445950 Final line search alpha, max atom move = 1.0000000 0.021445950 Iterations, force evaluations = 63 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4981 | 1.4981 | 1.4981 | 0.0 | 97.87 Neigh | 0.0068549 | 0.0068549 | 0.0068549 | 0.0 | 0.45 Comm | 0.013491 | 0.013491 | 0.013491 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01218 | | | 0.80 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805.00 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54252.0 ave 54252 max 54252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54252 Ave neighs/atom = 69.912371 Neighbor list builds = 1 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.241 | 7.241 | 7.241 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -2612.1048 0 -2612.1048 15053.023 12523.905 80 0 -2613.6497 0 -2613.6497 -62.527622 12760.056 Loop time of 0.261668 on 1 procs for 17 steps with 776 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 = -2612.10484129936 -2613.64868528087 -2613.64973082509 Force two-norm initial, final = 218.58971 0.96588352 Force max component initial, final = 182.17017 0.56612829 Final line search alpha, max atom move = 0.00035060639 0.00019848819 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24501 | 0.24501 | 0.24501 | 0.0 | 93.63 Neigh | 0.0066728 | 0.0066728 | 0.0066728 | 0.0 | 2.55 Comm | 0.0022806 | 0.0022806 | 0.0022806 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007704 | | | 2.94 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801.00 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54124.0 ave 54124 max 54124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54124 Ave neighs/atom = 69.747423 Neighbor list builds = 1 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 = 5 23 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 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) = 6.872 | 6.872 | 6.872 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2613.6497 0 -2613.6497 -62.527622 Loop time of 6.345e-06 on 1 procs for 0 steps with 776 atoms 189.1% 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 | | 6.345e-06 | | |100.00 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805.00 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54096.0 ave 54096 max 54096 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 = 54096 Ave neighs/atom = 69.711340 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) = 6.872 | 6.872 | 6.872 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 -2613.6497 -2613.6497 19.729549 92.590891 6.9850117 -62.527622 -62.527622 -71.11666 -62.829552 -53.636654 2.5802822 551.92385 Loop time of 7.337e-06 on 1 procs for 0 steps with 776 atoms 245.3% 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 | | 7.337e-06 | | |100.00 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805.00 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54096.0 ave 54096 max 54096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108192.0 ave 108192 max 108192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108192 Ave neighs/atom = 139.42268 Neighbor list builds = 0 Dangerous builds = 0 776 -2613.64973082509 eV 2.580282232456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02