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 -67.427721 0) to (23.839299 67.427721 5.8688298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5016271 7.1514249 5.8688298 Created 528 atoms using lattice units in orthogonal box = (0 -67.427721 0) to (23.839299 67.427721 5.8688298) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5016271 7.1514249 5.8688298 Created 530 atoms using lattice units in orthogonal box = (0 -67.427721 0) to (23.839299 67.427721 5.8688298) create_atoms CPU = 0.001 seconds 530 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 = 6 33 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 0 atoms, new total = 1058 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 = 6 33 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) = 7.334 | 7.334 | 7.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3762.3759 0 -3762.3759 60609.652 105 0 -4080.4339 0 -4080.4339 6990.3536 Loop time of 0.676965 on 1 procs for 105 steps with 1058 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 = -3762.37594907543 -4080.4297706114 -4080.43385040123 Force two-norm initial, final = 438.43251 0.19338629 Force max component initial, final = 117.78913 0.045003843 Final line search alpha, max atom move = 1 0.045003843 Iterations, force evaluations = 105 201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66718 | 0.66718 | 0.66718 | 0.0 | 98.55 Neigh | 0.0019036 | 0.0019036 | 0.0019036 | 0.0 | 0.28 Comm | 0.0048267 | 0.0048267 | 0.0048267 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003059 | | | 0.45 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6419 ave 6419 max 6419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70890 ave 70890 max 70890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70890 Ave neighs/atom = 67.003781 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.334 | 7.334 | 7.334 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -4080.4339 0 -4080.4339 6990.3536 18867.462 111 0 -4080.6619 0 -4080.6619 -229.92261 18950.699 Loop time of 0.0310704 on 1 procs for 6 steps with 1058 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 = -4080.43385040123 -4080.66153757862 -4080.66189711738 Force two-norm initial, final = 144.30372 4.8625048 Force max component initial, final = 99.72276 3.6516544 Final line search alpha, max atom move = 0.00064745342 0.0023642762 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030096 | 0.030096 | 0.030096 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020977 | 0.00020977 | 0.00020977 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000765 | | | 2.46 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6445 ave 6445 max 6445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70872 ave 70872 max 70872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70872 Ave neighs/atom = 66.986767 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 = 6 34 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) = 6.966 | 6.966 | 6.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4080.6619 0 -4080.6619 -229.92261 Loop time of 6.71e-07 on 1 procs for 0 steps with 1058 atoms 0.0% 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 | | 6.71e-07 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6445 ave 6445 max 6445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70812 ave 70812 max 70812 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 = 70812 Ave neighs/atom = 66.930057 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) = 6.966 | 6.966 | 6.966 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 -4080.6619 -4080.6619 23.800933 135.49384 5.8764046 -229.92261 -229.92261 -308.23027 -213.65589 -167.88166 2.715288 493.64083 Loop time of 4.5e-07 on 1 procs for 0 steps with 1058 atoms 222.2% 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 | | 4.5e-07 | | |100.00 Nlocal: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6445 ave 6445 max 6445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70812 ave 70812 max 70812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141624 ave 141624 max 141624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141624 Ave neighs/atom = 133.86011 Neighbor list builds = 0 Dangerous builds = 0 1058 -4080.66189711738 eV 2.71528798020912 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00