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 -47.31449 0) to (20.487775 47.31449 7.2435224) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8292584 5.9143112 7.2435224 Created 384 atoms using lattice units in orthogonal box = (0 -47.31449 0) to (20.487775 47.31449 7.2435224) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8292584 5.9143112 7.2435224 Created 396 atoms using lattice units in orthogonal box = (0 -47.31449 0) to (20.487775 47.31449 7.2435224) create_atoms CPU = 0.000 seconds 396 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 = 5 24 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 8 atoms, new total = 772 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 = 5 24 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) = 7.237 | 7.237 | 7.237 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2749.1829 0 -2749.1829 45157.768 118 0 -3005.813 0 -3005.813 3716.7747 Loop time of 0.561027 on 1 procs for 118 steps with 772 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 = -2749.18292316153 -3005.81004197421 -3005.81299374686 Force two-norm initial, final = 218.01289 0.16403237 Force max component initial, final = 42.851296 0.025706295 Final line search alpha, max atom move = 1 0.025706295 Iterations, force evaluations = 118 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55363 | 0.55363 | 0.55363 | 0.0 | 98.68 Neigh | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.23 Comm | 0.0036276 | 0.0036276 | 0.0036276 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002496 | | | 0.44 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51200 ave 51200 max 51200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51200 Ave neighs/atom = 66.321244 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.24 | 7.24 | 7.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -3005.813 0 -3005.813 3716.7747 14043.287 132 0 -3006.3302 0 -3006.3302 6.1253152 14183.215 Loop time of 0.0414613 on 1 procs for 14 steps with 772 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 = -3005.81299374686 -3006.32762628456 -3006.33017109131 Force two-norm initial, final = 80.318472 0.62085967 Force max component initial, final = 79.237502 0.2705149 Final line search alpha, max atom move = 0.00029148035 7.8849777e-05 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038799 | 0.038799 | 0.038799 | 0.0 | 93.58 Neigh | 0.0012945 | 0.0012945 | 0.0012945 | 0.0 | 3.12 Comm | 0.00030178 | 0.00030178 | 0.00030178 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001066 | | | 2.57 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4675 ave 4675 max 4675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51168 ave 51168 max 51168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51168 Ave neighs/atom = 66.279793 Neighbor list builds = 1 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 = 5 24 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) = 6.872 | 6.872 | 6.872 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3006.3302 0 -3006.3302 6.1253152 Loop time of 6.52e-07 on 1 procs for 0 steps with 772 atoms 153.4% 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 | | 6.52e-07 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51164 ave 51164 max 51164 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 = 51164 Ave neighs/atom = 66.274611 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) = 6.872 | 6.872 | 6.872 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 -3006.3302 -3006.3302 20.433038 95.944918 7.2346875 6.1253152 6.1253152 -6.8101633 -5.334756 30.520865 2.7731023 860.78185 Loop time of 4.61e-07 on 1 procs for 0 steps with 772 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4679 ave 4679 max 4679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51164 ave 51164 max 51164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102328 ave 102328 max 102328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102328 Ave neighs/atom = 132.54922 Neighbor list builds = 0 Dangerous builds = 0 772 -3006.33017109131 eV 2.77310226754955 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00