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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1820496 4.1820496 4.1820496 Created orthogonal box = (0 -53.228801 0) to (12.546149 53.228801 5.9143112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9700826 5.9143112 5.9143112 Created 216 atoms using lattice units in orthogonal box = (0 -53.228801 0) to (12.546149 53.228801 5.9143112) create_atoms CPU = 0.000 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9700826 5.9143112 5.9143112 Created 218 atoms using lattice units in orthogonal box = (0 -53.228801 0) to (12.546149 53.228801 5.9143112) create_atoms CPU = 0.000 seconds 218 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 26 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 = 432 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_985135773293_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 = 4 26 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) = 7.11 | 7.11 | 7.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1621.3062 0 -1621.3062 26132.865 80 0 -1683.6635 0 -1683.6635 413.306 Loop time of 0.219363 on 1 procs for 80 steps with 432 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 = -1621.3061809615 -1683.66218454957 -1683.66354257597 Force two-norm initial, final = 92.992563 0.10607539 Force max component initial, final = 26.05124 0.01616894 Final line search alpha, max atom move = 1 0.01616894 Iterations, force evaluations = 80 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21527 | 0.21527 | 0.21527 | 0.0 | 98.13 Neigh | 0.00075794 | 0.00075794 | 0.00075794 | 0.0 | 0.35 Comm | 0.0022193 | 0.0022193 | 0.0022193 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001119 | | | 0.51 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3903 ave 3903 max 3903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28706 ave 28706 max 28706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28706 Ave neighs/atom = 66.449074 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.11 | 7.11 | 7.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -1683.6635 0 -1683.6635 413.306 7899.3488 82 0 -1683.6672 0 -1683.6672 7.3797334 7907.6646 Loop time of 0.00728011 on 1 procs for 2 steps with 432 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1683.66354257597 -1683.66618759315 -1683.66723505961 Force two-norm initial, final = 4.6384397 0.30768322 Force max component initial, final = 3.6624481 0.24439139 Final line search alpha, max atom move = 0.00042954326 0.00010497668 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0070044 | 0.0070044 | 0.0070044 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.5764e-05 | 6.5764e-05 | 6.5764e-05 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002099 | | | 2.88 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28756 ave 28756 max 28756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28756 Ave neighs/atom = 66.564815 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 = 4 26 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) = 6.741 | 6.741 | 6.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1683.6672 0 -1683.6672 7.3797334 Loop time of 1.142e-06 on 1 procs for 0 steps with 432 atoms 175.1% 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 | | 1.142e-06 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28756 ave 28756 max 28756 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 = 28756 Ave neighs/atom = 66.564815 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) = 6.741 | 6.741 | 6.741 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 -1683.6672 -1683.6672 12.561281 106.3458 5.919622 7.3797334 7.3797334 -29.805619 2.3840746 49.560745 2.8144162 375.68948 Loop time of 4.21e-07 on 1 procs for 0 steps with 432 atoms 237.5% 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 | | 4.21e-07 | | |100.00 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28756 ave 28756 max 28756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57512 ave 57512 max 57512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57512 Ave neighs/atom = 133.12963 Neighbor list builds = 0 Dangerous builds = 0 432 -1683.66723505961 eV 2.81441619278116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00