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 -74.698008 0) to (52.819468 74.698008 5.8688298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.1730142 6.9164822 5.8688298 Created 1294 atoms using lattice units in orthogonal box = (0 -74.698008 0) to (52.819468 74.698008 5.8688298) create_atoms CPU = 0.001 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.1730142 6.9164822 5.8688298 Created 1298 atoms using lattice units in orthogonal box = (0 -74.698008 0) to (52.819468 74.698008 5.8688298) create_atoms CPU = 0.001 seconds 1298 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 = 13 37 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 = 2590 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 = 13 37 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) = 8.209 | 8.209 | 8.209 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8889.5753 0 -8889.5753 71122.477 48 0 -9987.995 0 -9987.995 2875.7451 Loop time of 0.588149 on 1 procs for 48 steps with 2590 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 = -8889.57534414681 -9987.9854667592 -9987.995025606 Force two-norm initial, final = 1011.7081 0.27794012 Force max component initial, final = 209.75412 0.033522512 Final line search alpha, max atom move = 1 0.033522512 Iterations, force evaluations = 48 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57236 | 0.57236 | 0.57236 | 0.0 | 97.32 Neigh | 0.0092577 | 0.0092577 | 0.0092577 | 0.0 | 1.57 Comm | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003089 | | | 0.53 Nlocal: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11536 ave 11536 max 11536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172980 ave 172980 max 172980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172980 Ave neighs/atom = 66.787645 Neighbor list builds = 2 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.211 | 8.211 | 8.211 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -9987.995 0 -9987.995 2875.7451 46311.042 50 0 -9988.0767 0 -9988.0767 -104.42951 46412.093 Loop time of 0.0407677 on 1 procs for 2 steps with 2590 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 = -9987.99502560601 -9988.07507071178 -9988.07672479674 Force two-norm initial, final = 144.16481 5.3155092 Force max component initial, final = 89.133029 3.6631813 Final line search alpha, max atom move = 0.00019770002 0.00072421102 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039819 | 0.039819 | 0.039819 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019774 | 0.00019774 | 0.00019774 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007513 | | | 1.84 Nlocal: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11560 ave 11560 max 11560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173064 ave 173064 max 173064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173064 Ave neighs/atom = 66.820077 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 = 13 37 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) = 7.842 | 7.842 | 7.842 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9988.0767 0 -9988.0767 -104.42951 Loop time of 5.61e-07 on 1 procs for 0 steps with 2590 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11560 ave 11560 max 11560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173008 ave 173008 max 173008 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 = 173008 Ave neighs/atom = 66.798456 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) = 7.842 | 7.842 | 7.842 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 -9988.0767 -9988.0767 52.843222 149.58155 5.8716996 -104.42951 -104.42951 -84.078198 -102.69301 -126.51731 2.7875773 1633.703 Loop time of 5.01e-07 on 1 procs for 0 steps with 2590 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11560 ave 11560 max 11560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173008 ave 173008 max 173008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346016 ave 346016 max 346016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346016 Ave neighs/atom = 133.59691 Neighbor list builds = 0 Dangerous builds = 0 2590 -9988.07672479674 eV 2.78757728201448 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00