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 -49.482678 0) to (60.603656 49.482678 10.243888) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9261321 6.3620586 6.8292584 Created 1664 atoms using lattice units in orthogonal box = (0 -49.482678 0) to (60.603656 49.482678 10.243888) create_atoms CPU = 0.001 seconds 1664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9261321 6.3620586 6.8292584 Created 1688 atoms using lattice units in orthogonal box = (0 -49.482678 0) to (60.603656 49.482678 10.243888) create_atoms CPU = 0.001 seconds 1688 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 = 15 25 3 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 32 atoms, new total = 3320 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 = 15 25 3 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) = 8.597 | 8.597 | 8.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12823.996 0 -12823.996 7017.5262 177 0 -12929.075 0 -12929.075 -2383.79 Loop time of 3.53675 on 1 procs for 177 steps with 3320 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12823.9959371857 -12929.0634581842 -12929.074867813 Force two-norm initial, final = 92.251843 0.28697109 Force max component initial, final = 12.90273 0.0598865 Final line search alpha, max atom move = 0.73892463 0.04425161 Iterations, force evaluations = 177 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4688 | 3.4688 | 3.4688 | 0.0 | 98.08 Neigh | 0.041309 | 0.041309 | 0.041309 | 0.0 | 1.17 Comm | 0.011871 | 0.011871 | 0.011871 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01479 | | | 0.42 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219743 ave 219743 max 219743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219743 Ave neighs/atom = 66.187651 Neighbor list builds = 7 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 : 177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.598 | 8.598 | 8.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177 0 -12929.075 0 -12929.075 -2383.79 61439.379 181 0 -12929.363 0 -12929.363 -115.54467 61136.549 Loop time of 0.0621065 on 1 procs for 4 steps with 3320 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 = -12929.074867813 -12929.3531936439 -12929.3632551155 Force two-norm initial, final = 164.06952 7.967058 Force max component initial, final = 126.4212 6.0122631 Final line search alpha, max atom move = 7.8963314e-05 0.00047474822 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060906 | 0.060906 | 0.060906 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018996 | 0.00018996 | 0.00018996 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00101 | | | 1.63 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219760 ave 219760 max 219760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219760 Ave neighs/atom = 66.192771 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 = 15 25 3 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) = 8.229 | 8.229 | 8.229 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12929.363 0 -12929.363 -115.54467 Loop time of 7.22e-07 on 1 procs for 0 steps with 3320 atoms 138.5% 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 | | 7.22e-07 | | |100.00 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219912 ave 219912 max 219912 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 = 219912 Ave neighs/atom = 66.238554 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) = 8.229 | 8.229 | 8.229 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 -12929.363 -12929.363 60.57383 98.601361 10.236064 -115.54467 -115.54467 -112.74956 -156.98102 -76.903438 2.6881866 2742.8645 Loop time of 6.31e-07 on 1 procs for 0 steps with 3320 atoms 317.0% 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 | | 6.31e-07 | | |100.00 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219912 ave 219912 max 219912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439824 ave 439824 max 439824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439824 Ave neighs/atom = 132.47711 Neighbor list builds = 0 Dangerous builds = 0 3320 -12929.3632551155 eV 2.68818664038616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03