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 (37.638446 53.228801 5.9143112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9700826 7.2286026 5.9143112 Created 648 atoms using lattice units in orthogonal box = (0 -53.228801 0) to (37.638446 53.228801 5.9143112) create_atoms CPU = 0.001 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9700826 7.2286026 5.9143112 Created 650 atoms using lattice units in orthogonal box = (0 -53.228801 0) to (37.638446 53.228801 5.9143112) create_atoms CPU = 0.001 seconds 650 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 = 10 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 0 atoms, new total = 1298 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 = 10 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) = 7.375 | 7.375 | 7.375 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4811.5181 0 -4811.5181 30610.865 108 0 -5060.9721 0 -5060.9721 -368.26628 Loop time of 0.844303 on 1 procs for 108 steps with 1298 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 = -4811.51814784751 -5060.96704754655 -5060.97208806142 Force two-norm initial, final = 235.67399 0.21390894 Force max component initial, final = 65.074989 0.054955406 Final line search alpha, max atom move = 1 0.054955406 Iterations, force evaluations = 108 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8333 | 0.8333 | 0.8333 | 0.0 | 98.70 Neigh | 0.002186 | 0.002186 | 0.002186 | 0.0 | 0.26 Comm | 0.005062 | 0.005062 | 0.005062 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003758 | | | 0.45 Nlocal: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6784 ave 6784 max 6784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86776 ave 86776 max 86776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86776 Ave neighs/atom = 66.853621 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 : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.375 | 7.375 | 7.375 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -5060.9721 0 -5060.9721 -368.26628 23698.046 111 0 -5061.0069 0 -5061.0069 -26.630928 23677.344 Loop time of 0.0210556 on 1 procs for 3 steps with 1298 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 = -5060.97208806142 -5061.00510695368 -5061.00692823022 Force two-norm initial, final = 25.09243 0.72787002 Force max component initial, final = 23.612962 0.44886139 Final line search alpha, max atom move = 0.00026245958 0.00011780797 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020488 | 0.020488 | 0.020488 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011797 | 0.00011797 | 0.00011797 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004498 | | | 2.14 Nlocal: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6806 ave 6806 max 6806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86860 ave 86860 max 86860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86860 Ave neighs/atom = 66.918336 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 = 10 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) = 7.007 | 7.007 | 7.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5061.0069 0 -5061.0069 -26.630928 Loop time of 5.51e-07 on 1 procs for 0 steps with 1298 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86882 ave 86882 max 86882 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 = 86882 Ave neighs/atom = 66.935285 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) = 7.007 | 7.007 | 7.007 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 -5061.0069 -5061.0069 37.690074 106.19699 5.9155317 -26.630928 -26.630928 -22.14756 -30.29878 -27.446445 2.7868858 1155.2931 Loop time of 4.91e-07 on 1 procs for 0 steps with 1298 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 1298 ave 1298 max 1298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86882 ave 86882 max 86882 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173764 ave 173764 max 173764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173764 Ave neighs/atom = 133.87057 Neighbor list builds = 0 Dangerous builds = 0 1298 -5061.00692823022 eV 2.78688575126891 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00