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 -73.301661 0) to (42.320734 73.301661 7.1878192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5108821 6.5783542 7.1878192 Created 1247 atoms using lattice units in orthogonal box = (0 -73.301661 0) to (42.320734 73.301661 7.1878192) create_atoms CPU = 0.001 seconds 1247 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5108821 6.5783542 7.1878192 Created 1251 atoms using lattice units in orthogonal box = (0 -73.301661 0) to (42.320734 73.301661 7.1878192) create_atoms CPU = 0.001 seconds 1251 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 = 11 36 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 = 2496 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 = 11 36 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) = 8.206 | 8.206 | 8.206 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9287.0956 0 -9287.0956 26791 28 0 -9619.6071 0 -9619.6071 6005.0891 Loop time of 0.395362 on 1 procs for 28 steps with 2496 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 = -9287.09555153961 -9619.5997865318 -9619.60707489981 Force two-norm initial, final = 314.50591 0.24747081 Force max component initial, final = 62.00461 0.024618733 Final line search alpha, max atom move = 1 0.024618733 Iterations, force evaluations = 28 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3916 | 0.3916 | 0.3916 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001768 | | | 0.45 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10300 ave 10300 max 10300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166867 ave 166867 max 166867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166867 Ave neighs/atom = 66.853766 Neighbor list builds = 0 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.206 | 8.206 | 8.206 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -9619.6071 0 -9619.6071 6005.0891 44595.819 34 0 -9620.0539 0 -9620.0539 -206.23796 44759.462 Loop time of 0.0708088 on 1 procs for 6 steps with 2496 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 = -9619.6070748998 -9620.05166416145 -9620.05387410522 Force two-norm initial, final = 295.81283 13.775994 Force max component initial, final = 210.49609 11.112984 Final line search alpha, max atom move = 5.6092379e-05 0.00062335372 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069049 | 0.069049 | 0.069049 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033317 | 0.00033317 | 0.00033317 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001426 | | | 2.01 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10300 ave 10300 max 10300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166428 ave 166428 max 166428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166428 Ave neighs/atom = 66.677885 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 = 11 36 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) = 7.837 | 7.837 | 7.837 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9620.0539 0 -9620.0539 -206.23796 Loop time of 5.31e-07 on 1 procs for 0 steps with 2496 atoms 376.6% 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 | | 5.31e-07 | | |100.00 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10300 ave 10300 max 10300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166354 ave 166354 max 166354 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 = 166354 Ave neighs/atom = 66.648237 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) = 7.837 | 7.837 | 7.837 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 -9620.0539 -9620.0539 42.363418 147.26352 7.1746164 -206.23796 -206.23796 -284.62728 62.974868 -397.06146 2.7030498 1423.4296 Loop time of 5.01e-07 on 1 procs for 0 steps with 2496 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10300 ave 10300 max 10300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166354 ave 166354 max 166354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332708 ave 332708 max 332708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332708 Ave neighs/atom = 133.29647 Neighbor list builds = 0 Dangerous builds = 0 2496 -9620.05387410522 eV 2.70304975490475 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00