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 -71.878192 0) to (29.344149 71.878192 10.165111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0425958 6.2294433 6.7767409 Created 1198 atoms using lattice units in orthogonal box = (0 -71.878192 0) to (29.344149 71.878192 10.165111) create_atoms CPU = 0.001 seconds 1198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0425958 6.2294433 6.7767409 Created 1206 atoms using lattice units in orthogonal box = (0 -71.878192 0) to (29.344149 71.878192 10.165111) create_atoms CPU = 0.001 seconds 1206 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 = 8 36 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 4 atoms, new total = 2400 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 = 8 36 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) = 8.062 | 8.062 | 8.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8453.4591 0 -8453.4591 54547.073 68 0 -9252.745 0 -9252.745 4598.1578 Loop time of 0.990996 on 1 procs for 68 steps with 2400 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8453.45907918097 -9252.73585458684 -9252.74495216443 Force two-norm initial, final = 752.83982 0.28286528 Force max component initial, final = 99.319632 0.032463684 Final line search alpha, max atom move = 1 0.032463684 Iterations, force evaluations = 68 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97395 | 0.97395 | 0.97395 | 0.0 | 98.28 Neigh | 0.0086325 | 0.0086325 | 0.0086325 | 0.0 | 0.87 Comm | 0.0040173 | 0.0040173 | 0.0040173 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004392 | | | 0.44 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8344 ave 8344 max 8344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160138 ave 160138 max 160138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160138 Ave neighs/atom = 66.724167 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.062 | 8.062 | 8.062 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -9252.745 0 -9252.745 4598.1578 42880.595 74 0 -9253.0675 0 -9253.0675 -447.76036 42993.9 Loop time of 0.0621399 on 1 procs for 6 steps with 2400 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9252.74495216432 -9253.0646371576 -9253.06746239536 Force two-norm initial, final = 222.19281 23.96757 Force max component initial, final = 173.62564 19.088619 Final line search alpha, max atom move = 5.5473555e-05 0.0010589135 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060768 | 0.060768 | 0.060768 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022989 | 0.00022989 | 0.00022989 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001142 | | | 1.84 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8336 ave 8336 max 8336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160475 ave 160475 max 160475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160475 Ave neighs/atom = 66.864583 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 = 8 36 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) = 7.693 | 7.693 | 7.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9253.0675 0 -9253.0675 -447.76036 Loop time of 5.91e-07 on 1 procs for 0 steps with 2400 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8351 ave 8351 max 8351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160405 ave 160405 max 160405 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 = 160405 Ave neighs/atom = 66.835417 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) = 7.693 | 7.693 | 7.693 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 -9253.0675 -9253.0675 29.327526 144.50307 10.145054 -447.76036 -447.76036 -529.68481 -103.6586 -709.93766 2.7599775 1288.5453 Loop time of 5.91e-07 on 1 procs for 0 steps with 2400 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8351 ave 8351 max 8351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160405 ave 160405 max 160405 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320810 ave 320810 max 320810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320810 Ave neighs/atom = 133.67083 Neighbor list builds = 0 Dangerous builds = 0 2400 -9253.06746239536 eV 2.75997747360803 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01