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 -59.272276 0) to (41.911828 59.272276 5.8688298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5744044 5.2299067 5.8688298 Created 814 atoms using lattice units in orthogonal box = (0 -59.272276 0) to (41.911828 59.272276 5.8688298) create_atoms CPU = 0.001 seconds 814 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5744044 5.2299067 5.8688298 Created 822 atoms using lattice units in orthogonal box = (0 -59.272276 0) to (41.911828 59.272276 5.8688298) create_atoms CPU = 0.001 seconds 822 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 = 11 29 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 = 1632 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 = 11 29 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) = 7.892 | 7.892 | 7.892 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5365.8766 0 -5365.8766 91962.976 95 0 -6289.4706 0 -6289.4706 6511.3971 Loop time of 0.913683 on 1 procs for 95 steps with 1632 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 = -5365.87657053575 -6289.46532789307 -6289.47060385906 Force two-norm initial, final = 972.99821 0.22103231 Force max component initial, final = 163.11958 0.044741853 Final line search alpha, max atom move = 1 0.044741853 Iterations, force evaluations = 95 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89893 | 0.89893 | 0.89893 | 0.0 | 98.39 Neigh | 0.005257 | 0.005257 | 0.005257 | 0.0 | 0.58 Comm | 0.0052647 | 0.0052647 | 0.0052647 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004229 | | | 0.46 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7992 ave 7992 max 7992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108830 ave 108830 max 108830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108830 Ave neighs/atom = 66.685049 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.892 | 7.892 | 7.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -6289.4706 0 -6289.4706 6511.3971 29158.805 98 0 -6289.6914 0 -6289.6914 15.83065 29275.895 Loop time of 0.0312091 on 1 procs for 3 steps with 1632 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6289.47060385906 -6289.69080252511 -6289.69138655543 Force two-norm initial, final = 205.35019 3.5391175 Force max component initial, final = 122.77405 2.9950647 Final line search alpha, max atom move = 0.00014256943 0.00042700465 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030398 | 0.030398 | 0.030398 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016589 | 0.00016589 | 0.00016589 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006452 | | | 2.07 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8051 ave 8051 max 8051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108904 ave 108904 max 108904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108904 Ave neighs/atom = 66.730392 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 = 11 29 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) = 7.517 | 7.517 | 7.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6289.6914 0 -6289.6914 15.83065 Loop time of 6.81e-07 on 1 procs for 0 steps with 1632 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7992 ave 7992 max 7992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 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 = 108842 Ave neighs/atom = 66.692402 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) = 7.517 | 7.517 | 7.517 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 -6289.6914 -6289.6914 41.97306 118.70155 5.8760186 15.83065 15.83065 164.14982 -15.231198 -101.42667 2.7510609 1449.9824 Loop time of 4.91e-07 on 1 procs for 0 steps with 1632 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7992 ave 7992 max 7992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108842 ave 108842 max 108842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 217684 ave 217684 max 217684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217684 Ave neighs/atom = 133.3848 Neighbor list builds = 0 Dangerous builds = 0 1632 -6289.69138655543 eV 2.75106085090635 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01