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 -45.005734 0.0000000) to (22.048217 45.005734 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8795244 5.4006881 6.5735082 Created 600 atoms using lattice units in orthogonal box = (0.0000000 -45.005734 0.0000000) to (22.048217 45.005734 9.8602623) create_atoms CPU = 0.001 seconds 600 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8795244 5.4006881 6.5735082 Created 612 atoms using lattice units in orthogonal box = (0.0000000 -45.005734 0.0000000) to (22.048217 45.005734 9.8602623) create_atoms CPU = 0.001 seconds 612 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 = 6 22 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 12 atoms, new total = 1200 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 = 6 22 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) = 7.339 | 7.339 | 7.339 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3958.8044 0 -3958.8044 20963.58 17 0 -4042.6273 0 -4042.6273 6936.5417 Loop time of 0.284452 on 1 procs for 17 steps with 1200 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 = -3958.80436557528 -4042.62389941844 -4042.62725629924 Force two-norm initial, final = 122.03223 0.17413176 Force max component initial, final = 17.612507 0.021676621 Final line search alpha, max atom move = 1.0000000 0.021676621 Iterations, force evaluations = 17 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28128 | 0.28128 | 0.28128 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014521 | 0.0014521 | 0.0014521 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001721 | | | 0.60 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84048.0 ave 84048 max 84048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84048 Ave neighs/atom = 70.040000 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.339 | 7.339 | 7.339 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -4042.6273 0 -4042.6273 6936.5417 19568.601 30 0 -4043.5187 0 -4043.5187 78.405846 19737.396 Loop time of 0.137376 on 1 procs for 13 steps with 1200 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 = -4042.62725629924 -4043.51845367562 -4043.51866829236 Force two-norm initial, final = 174.94435 1.9502139 Force max component initial, final = 162.31153 1.5485939 Final line search alpha, max atom move = 0.00045868928 0.00071032342 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12851 | 0.12851 | 0.12851 | 0.0 | 93.55 Neigh | 0.0047422 | 0.0047422 | 0.0047422 | 0.0 | 3.45 Comm | 0.00074322 | 0.00074322 | 0.00074322 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00338 | | | 2.46 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5331.00 ave 5331 max 5331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83352.0 ave 83352 max 83352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83352 Ave neighs/atom = 69.460000 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 = 6 23 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) = 6.970 | 6.970 | 6.970 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4043.5187 0 -4043.5187 78.405846 Loop time of 1.807e-06 on 1 procs for 0 steps with 1200 atoms 166.0% 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 | | 1.807e-06 | | |100.00 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5331.00 ave 5331 max 5331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83352.0 ave 83352 max 83352 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 = 83352 Ave neighs/atom = 69.460000 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) = 6.970 | 6.970 | 6.970 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 -4043.5187 -4043.5187 22.011561 91.095899 9.8432876 78.405846 78.405846 26.785669 127.22107 81.210802 2.5660354 947.2019 Loop time of 2.191e-06 on 1 procs for 0 steps with 1200 atoms 182.6% 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 | | 2.191e-06 | | |100.00 Nlocal: 1200.00 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5331.00 ave 5331 max 5331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83352.0 ave 83352 max 83352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166704.0 ave 166704 max 166704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166704 Ave neighs/atom = 138.92000 Neighbor list builds = 0 Dangerous builds = 0 1200 -4043.51866829236 eV 2.56603535777758 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00