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 -46.397173 0) to (9.2794347 46.397173 4.1498893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5676608 5.5676608 4.1498893 Created 100 atoms using lattice units in orthogonal box = (0 -46.397173 0) to (9.2794347 46.397173 4.1498893) create_atoms CPU = 0.000 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5676608 5.5676608 4.1498893 Created 102 atoms using lattice units in orthogonal box = (0 -46.397173 0) to (9.2794347 46.397173 4.1498893) create_atoms CPU = 0.000 seconds 102 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 = 3 23 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 = 198 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 = 3 23 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) = 6.978 | 6.978 | 6.978 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -749.45429 0 -749.45429 13169.346 29 0 -762.15499 0 -762.15499 -5746.0987 Loop time of 0.0342566 on 1 procs for 29 steps with 198 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -749.454294846606 -762.154341080905 -762.154993012026 Force two-norm initial, final = 50.077067 0.061528825 Force max component initial, final = 24.276263 0.011312267 Final line search alpha, max atom move = 1 0.011312267 Iterations, force evaluations = 29 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033544 | 0.033544 | 0.033544 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050083 | 0.00050083 | 0.00050083 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002121 | | | 0.62 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2695 ave 2695 max 2695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13084 ave 13084 max 13084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13084 Ave neighs/atom = 66.080808 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.978 | 6.978 | 6.978 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -762.15499 0 -762.15499 -5746.0987 3573.3829 33 0 -762.17914 0 -762.17914 -134.09889 3560.4745 Loop time of 0.00481179 on 1 procs for 4 steps with 198 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 = -762.154993012026 -762.178536115414 -762.179136866663 Force two-norm initial, final = 22.260889 0.75104405 Force max component initial, final = 13.680104 0.69921979 Final line search alpha, max atom move = 0.00021685109 0.00015162657 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0045374 | 0.0045374 | 0.0045374 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.5914e-05 | 6.5914e-05 | 6.5914e-05 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002085 | | | 4.33 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2745 ave 2745 max 2745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13176 ave 13176 max 13176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13176 Ave neighs/atom = 66.545455 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 = 3 23 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) = 6.61 | 6.61 | 6.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -762.17914 0 -762.17914 -134.09889 Loop time of 7.52e-07 on 1 procs for 0 steps with 198 atoms 133.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2745 ave 2745 max 2745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 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 = 13178 Ave neighs/atom = 66.555556 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) = 6.61 | 6.61 | 6.61 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 -762.17914 -762.17914 9.2632381 92.863294 4.1390528 -134.09889 -134.09889 21.248116 -109.72477 -313.82001 2.6487498 155.35393 Loop time of 4.5e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2745 ave 2745 max 2745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13178 ave 13178 max 13178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26356 ave 26356 max 26356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26356 Ave neighs/atom = 133.11111 Neighbor list builds = 0 Dangerous builds = 0 198 -762.179136866663 eV 2.6487498419753 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00