LAMMPS (23 Jun 2022) 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 23 Jun 2022 # Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893 Created orthogonal box = (0 -50.485583 0) to (25.242791 50.485583 4.1498893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7756632 4.7756632 4.1498893 Created 296 atoms using lattice units in orthogonal box = (0 -50.485583 0) to (25.242791 50.485583 4.1498893) create_atoms CPU = 0.000 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7756632 4.7756632 4.1498893 Created 298 atoms using lattice units in orthogonal box = (0 -50.485583 0) to (25.242791 50.485583 4.1498893) create_atoms CPU = 0.000 seconds 298 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 25 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 6 atoms, new total = 588 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:187) 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 25 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) = 7.114 | 7.114 | 7.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2117.1486 0 -2117.1486 34362.808 72 0 -2264.3746 0 -2264.3746 -1861.2789 Loop time of 0.252448 on 1 procs for 72 steps with 588 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 = -2117.14861525209 -2264.37252337964 -2264.37463249053 Force two-norm initial, final = 278.50508 0.13470933 Force max component initial, final = 94.331311 0.021079267 Final line search alpha, max atom move = 1 0.021079267 Iterations, force evaluations = 72 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24822 | 0.24822 | 0.24822 | 0.0 | 98.32 Neigh | 0.00091658 | 0.00091658 | 0.00091658 | 0.0 | 0.36 Comm | 0.0021228 | 0.0021228 | 0.0021228 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00119 | | | 0.47 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39136 ave 39136 max 39136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39136 Ave neighs/atom = 66.557823 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.114 | 7.114 | 7.114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -2264.3746 0 -2264.3746 -1861.2789 10577.213 76 0 -2264.3924 0 -2264.3924 -289.28007 10565.841 Loop time of 0.0135571 on 1 procs for 4 steps with 588 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2264.37463249053 -2264.39187833906 -2264.3924087176 Force two-norm initial, final = 21.953352 3.7308277 Force max component initial, final = 16.352514 3.1296015 Final line search alpha, max atom move = 0.00045389826 0.0014205207 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013079 | 0.013079 | 0.013079 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010536 | 0.00010536 | 0.00010536 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003725 | | | 2.75 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39156 ave 39156 max 39156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39156 Ave neighs/atom = 66.591837 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) 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 25 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) = 6.745 | 6.745 | 6.745 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2264.3924 0 -2264.3924 -289.28007 Loop time of 4.5e-07 on 1 procs for 0 steps with 588 atoms 222.2% 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 | | 4.5e-07 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39198 ave 39198 max 39198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39198 Ave neighs/atom = 66.663265 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.745 | 6.745 | 6.745 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 -2264.3924 -2264.3924 25.172258 100.96481 4.1573049 -289.28007 -289.28007 -473.23854 -287.72664 -106.87501 2.7074285 281.75421 Loop time of 4.71e-07 on 1 procs for 0 steps with 588 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39198 ave 39198 max 39198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78396 ave 78396 max 78396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78396 Ave neighs/atom = 133.32653 Neighbor list builds = 0 Dangerous builds = 0 588 -2264.3924087176 eV 2.70742852747422 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00