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 -75.157693 0) to (26.572257 75.157693 5.8688298) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.1291421 6.4159006 5.8688298 Created 656 atoms using lattice units in orthogonal box = (0 -75.157693 0) to (26.572257 75.157693 5.8688298) create_atoms CPU = 0.001 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.1291421 6.4159006 5.8688298 Created 658 atoms using lattice units in orthogonal box = (0 -75.157693 0) to (26.572257 75.157693 5.8688298) create_atoms CPU = 0.001 seconds 658 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 = 7 37 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 = 1312 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 = 7 37 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) = 7.442 | 7.442 | 7.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4788.9668 0 -4788.9668 36183.845 52 0 -5061.2172 0 -5061.2172 3136.4663 Loop time of 0.374732 on 1 procs for 52 steps with 1312 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 = -4788.96681496036 -5061.21237795234 -5061.21717244597 Force two-norm initial, final = 390.38616 0.20715047 Force max component initial, final = 114.10657 0.031986808 Final line search alpha, max atom move = 1 0.031986808 Iterations, force evaluations = 52 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36569 | 0.36569 | 0.36569 | 0.0 | 97.59 Neigh | 0.0045601 | 0.0045601 | 0.0045601 | 0.0 | 1.22 Comm | 0.0026536 | 0.0026536 | 0.0026536 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001826 | | | 0.49 Nlocal: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7869 ave 7869 max 7869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87706 ave 87706 max 87706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87706 Ave neighs/atom = 66.849085 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.442 | 7.442 | 7.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -5061.2172 0 -5061.2172 3136.4663 23441.392 54 0 -5061.2664 0 -5061.2664 -189.53732 23494.063 Loop time of 0.0171182 on 1 procs for 2 steps with 1312 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 = -5061.21717244597 -5061.26144007405 -5061.26635977181 Force two-norm initial, final = 79.892828 5.0963731 Force max component initial, final = 52.37823 4.0741852 Final line search alpha, max atom move = 0.00017261193 0.00070325298 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016645 | 0.016645 | 0.016645 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010856 | 0.00010856 | 0.00010856 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003651 | | | 2.13 Nlocal: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7980 ave 7980 max 7980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87722 ave 87722 max 87722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87722 Ave neighs/atom = 66.86128 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 = 7 37 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) = 7.073 | 7.073 | 7.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5061.2664 0 -5061.2664 -189.53732 Loop time of 5.61e-07 on 1 procs for 0 steps with 1312 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7891 ave 7891 max 7891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87682 ave 87682 max 87682 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 = 87682 Ave neighs/atom = 66.830793 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) = 7.073 | 7.073 | 7.073 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 -5061.2664 -5061.2664 26.580585 150.59342 5.8693174 -189.53732 -189.53732 -169.47779 -121.27222 -277.86195 2.7181881 554.57537 Loop time of 5.01e-07 on 1 procs for 0 steps with 1312 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 1312 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7891 ave 7891 max 7891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87682 ave 87682 max 87682 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175364 ave 175364 max 175364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175364 Ave neighs/atom = 133.66159 Neighbor list builds = 0 Dangerous builds = 0 1312 -5061.26635977181 eV 2.71818806642003 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00