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 -48.39561 0) to (17.110432 48.39561 5.8688298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0454721 7.1170015 5.8688298 Created 272 atoms using lattice units in orthogonal box = (0 -48.39561 0) to (17.110432 48.39561 5.8688298) create_atoms CPU = 0.001 seconds 272 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0454721 7.1170015 5.8688298 Created 274 atoms using lattice units in orthogonal box = (0 -48.39561 0) to (17.110432 48.39561 5.8688298) create_atoms CPU = 0.000 seconds 274 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 2 atoms, new total = 544 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 = 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) = 7.137 | 7.137 | 7.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1830.8989 0 -1830.8989 89110.612 59 0 -2096.5216 0 -2096.5216 6458.7576 Loop time of 0.189934 on 1 procs for 59 steps with 544 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 = -1830.89893341069 -2096.51954485365 -2096.52156548003 Force two-norm initial, final = 472.16491 0.14342737 Force max component initial, final = 142.8383 0.038432303 Final line search alpha, max atom move = 1 0.038432303 Iterations, force evaluations = 59 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18639 | 0.18639 | 0.18639 | 0.0 | 98.13 Neigh | 0.00095279 | 0.00095279 | 0.00095279 | 0.0 | 0.50 Comm | 0.0016962 | 0.0016962 | 0.0016962 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000899 | | | 0.47 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4249 ave 4249 max 4249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36366 ave 36366 max 36366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36366 Ave neighs/atom = 66.849265 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.137 | 7.137 | 7.137 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -2096.5216 0 -2096.5216 6458.7576 9719.6015 62 0 -2096.5926 0 -2096.5926 -188.47791 9760.0196 Loop time of 0.0108965 on 1 procs for 3 steps with 544 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 = -2096.52156548003 -2096.59145899553 -2096.59263179033 Force two-norm initial, final = 68.097181 4.1248679 Force max component initial, final = 43.765117 2.8197538 Final line search alpha, max atom move = 0.00017878985 0.00050414335 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010503 | 0.010503 | 0.010503 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.8477e-05 | 8.8477e-05 | 8.8477e-05 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003052 | | | 2.80 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4312 ave 4312 max 4312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36358 ave 36358 max 36358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36358 Ave neighs/atom = 66.834559 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 = 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) = 6.767 | 6.767 | 6.767 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2096.5926 0 -2096.5926 -188.47791 Loop time of 6.82e-07 on 1 procs for 0 steps with 544 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4292 ave 4292 max 4292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36342 ave 36342 max 36342 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 = 36342 Ave neighs/atom = 66.805147 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) = 6.767 | 6.767 | 6.767 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 -2096.5926 -2096.5926 17.129859 96.968881 5.8757662 -188.47791 -188.47791 -463.40815 294.77321 -396.79878 2.7710604 394.12674 Loop time of 4.81e-07 on 1 procs for 0 steps with 544 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4292 ave 4292 max 4292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36342 ave 36342 max 36342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72684 ave 72684 max 72684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72684 Ave neighs/atom = 133.61029 Neighbor list builds = 0 Dangerous builds = 0 544 -2096.59263179033 eV 2.77106040929946 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00