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 -47.678599 0) to (33.71386 47.678599 5.8688298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1081607 6.5016271 5.8688298 Created 528 atoms using lattice units in orthogonal box = (0 -47.678599 0) to (33.71386 47.678599 5.8688298) create_atoms CPU = 0.000 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1081607 6.5016271 5.8688298 Created 532 atoms using lattice units in orthogonal box = (0 -47.678599 0) to (33.71386 47.678599 5.8688298) create_atoms CPU = 0.000 seconds 532 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 = 9 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 4 atoms, new total = 1056 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 = 9 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) = 7.297 | 7.297 | 7.297 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3448.5702 0 -3448.5702 91574.966 130 0 -4067.9685 0 -4067.9685 8248.5647 Loop time of 0.81026 on 1 procs for 130 steps with 1056 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 = -3448.57017902516 -4067.96539504484 -4067.96850578274 Force two-norm initial, final = 824.47542 0.17648632 Force max component initial, final = 189.46873 0.022503854 Final line search alpha, max atom move = 1 0.022503854 Iterations, force evaluations = 130 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79813 | 0.79813 | 0.79813 | 0.0 | 98.50 Neigh | 0.0033094 | 0.0033094 | 0.0033094 | 0.0 | 0.41 Comm | 0.0052034 | 0.0052034 | 0.0052034 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003615 | | | 0.45 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5987 ave 5987 max 5987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70528 ave 70528 max 70528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70528 Ave neighs/atom = 66.787879 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.297 | 7.297 | 7.297 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -4067.9685 0 -4067.9685 8248.5647 18867.462 134 0 -4068.2364 0 -4068.2364 404.81019 18957.781 Loop time of 0.0237443 on 1 procs for 4 steps with 1056 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4067.96850578274 -4068.23402430863 -4068.23642547566 Force two-norm initial, final = 168.91035 8.9981925 Force max component initial, final = 105.46956 7.1722258 Final line search alpha, max atom move = 0.00017669452 0.001267293 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023072 | 0.023072 | 0.023072 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014007 | 0.00014007 | 0.00014007 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005327 | | | 2.24 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70456 ave 70456 max 70456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70456 Ave neighs/atom = 66.719697 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 = 9 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) = 6.925 | 6.925 | 6.925 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4068.2364 0 -4068.2364 404.81019 Loop time of 5.51e-07 on 1 procs for 0 steps with 1056 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: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70376 ave 70376 max 70376 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 = 70376 Ave neighs/atom = 66.643939 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) = 6.925 | 6.925 | 6.925 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 -4068.2364 -4068.2364 33.795364 95.607363 5.86731 404.81019 404.81019 607.61076 420.46277 186.35703 2.7313775 1044.6497 Loop time of 4.51e-07 on 1 procs for 0 steps with 1056 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70376 ave 70376 max 70376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140752 ave 140752 max 140752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140752 Ave neighs/atom = 133.28788 Neighbor list builds = 0 Dangerous builds = 0 1056 -4068.23642547566 eV 2.73137748031692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00