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 -56.642894 0.0000000) to (13.350858 56.642894 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0685719 6.8658054 5.6928251 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -56.642894 0.0000000) to (13.350858 56.642894 5.6928251) create_atoms CPU = 0.001 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0685719 6.8658054 5.6928251 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -56.642894 0.0000000) to (13.350858 56.642894 5.6928251) create_atoms CPU = 0.001 seconds 266 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 = 4 28 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 2 atoms, new total = 528 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 = 4 28 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) = 7.154 | 7.154 | 7.154 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1742.318 0 -1742.318 14701.437 56 0 -1781.1542 0 -1781.1542 4292.9347 Loop time of 0.466661 on 1 procs for 56 steps with 528 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1742.31796118532 -1781.15244594987 -1781.15422695115 Force two-norm initial, final = 61.417162 0.10417065 Force max component initial, final = 19.342428 0.016186217 Final line search alpha, max atom move = 1.0000000 0.016186217 Iterations, force evaluations = 56 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45625 | 0.45625 | 0.45625 | 0.0 | 97.77 Neigh | 0.0023276 | 0.0023276 | 0.0023276 | 0.0 | 0.50 Comm | 0.0047716 | 0.0047716 | 0.0047716 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003316 | | | 0.71 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728.00 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36762.0 ave 36762 max 36762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36762 Ave neighs/atom = 69.625000 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.154 | 7.154 | 7.154 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -1781.1542 0 -1781.1542 4292.9347 8610.1844 63 0 -1781.2748 0 -1781.2748 -26.753546 8657.7541 Loop time of 0.0369176 on 1 procs for 7 steps with 528 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1781.15422695115 -1781.27471920973 -1781.27480734033 Force two-norm initial, final = 45.788625 0.36212529 Force max component initial, final = 41.164177 0.30924096 Final line search alpha, max atom move = 0.00080780025 0.00024980493 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035228 | 0.035228 | 0.035228 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033269 | 0.00033269 | 0.00033269 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001357 | | | 3.68 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760.00 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36810.0 ave 36810 max 36810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36810 Ave neighs/atom = 69.715909 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 = 4 28 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) = 6.786 | 6.786 | 6.786 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1781.2748 0 -1781.2748 -26.753546 Loop time of 1.693e-06 on 1 procs for 0 steps with 528 atoms 177.2% 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 | | 1.693e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760.00 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36766.0 ave 36766 max 36766 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 = 36766 Ave neighs/atom = 69.632576 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) = 6.786 | 6.786 | 6.786 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 -1781.2748 -1781.2748 13.351918 113.97837 5.6890422 -26.753546 -26.753546 -57.231692 -18.000964 -5.0279811 2.6541181 332.63277 Loop time of 2.334e-06 on 1 procs for 0 steps with 528 atoms 171.4% 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 | | 2.334e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760.00 ave 4760 max 4760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36766.0 ave 36766 max 36766 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73532.0 ave 73532 max 73532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73532 Ave neighs/atom = 139.26515 Neighbor list builds = 0 Dangerous builds = 0 528 -1781.27480734033 eV 2.65411805196962 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00