LAMMPS (30 Jul 2021) 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 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -52.793088 0.0000000) to (37.330350 52.793088 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9451815 6.7526043 5.6928251 Created 687 atoms using lattice units in orthogonal box = (0.0000000 -52.793088 0.0000000) to (37.330350 52.793088 5.6928251) create_atoms CPU = 0.002 seconds 687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9451815 6.7526043 5.6928251 Created 695 atoms using lattice units in orthogonal box = (0.0000000 -52.793088 0.0000000) to (37.330350 52.793088 5.6928251) create_atoms CPU = 0.002 seconds 695 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 = 10 26 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 6 atoms, new total = 1376 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:189) 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 = 10 26 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) = 7.419 | 7.419 | 7.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4501.8141 0 -4501.8141 18229.611 65 0 -4641.6212 0 -4641.6212 3837.9978 Loop time of 1.28086 on 1 procs for 65 steps with 1376 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4501.81405808561 -4641.617301733 -4641.62117743627 Force two-norm initial, final = 122.90165 0.14244513 Force max component initial, final = 19.353143 0.016983261 Final line search alpha, max atom move = 1.0000000 0.016983261 Iterations, force evaluations = 65 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2567 | 1.2567 | 1.2567 | 0.0 | 98.12 Neigh | 0.005668 | 0.005668 | 0.005668 | 0.0 | 0.44 Comm | 0.0096658 | 0.0096658 | 0.0096658 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008794 | | | 0.69 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7765.00 ave 7765 max 7765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95988.0 ave 95988 max 95988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95988 Ave neighs/atom = 69.758721 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.419 | 7.419 | 7.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4641.6212 0 -4641.6212 3837.9978 22438.662 71 0 -4641.8439 0 -4641.8439 -9.5770721 22550.132 Loop time of 0.100738 on 1 procs for 6 steps with 1376 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4641.62117743627 -4641.84352076348 -4641.84387681071 Force two-norm initial, final = 102.94448 0.46190698 Force max component initial, final = 89.598232 0.35938146 Final line search alpha, max atom move = 0.00023442062 8.4246426e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097346 | 0.097346 | 0.097346 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057029 | 0.00057029 | 0.00057029 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002821 | | | 2.80 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7768.00 ave 7768 max 7768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95908.0 ave 95908 max 95908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95908 Ave neighs/atom = 69.700581 Neighbor list builds = 0 Dangerous builds = 0 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 = 10 26 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) = 7.051 | 7.051 | 7.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4641.8439 0 -4641.8439 -9.5770721 Loop time of 2.381e-06 on 1 procs for 0 steps with 1376 atoms 126.0% 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 | | 2.381e-06 | | |100.00 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7768.00 ave 7768 max 7768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95783.0 ave 95783 max 95783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95783 Ave neighs/atom = 69.609738 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.051 | 7.051 | 7.051 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 -4641.8439 -4641.8439 37.337483 106.11492 5.691511 -9.5770721 -9.5770721 9.1246434 -12.327866 -25.527994 2.6992814 1234.8274 Loop time of 2.614e-06 on 1 procs for 0 steps with 1376 atoms 191.3% 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 | | 2.614e-06 | | |100.00 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7768.00 ave 7768 max 7768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95783.0 ave 95783 max 95783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191566.0 ave 191566 max 191566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191566 Ave neighs/atom = 139.21948 Neighbor list builds = 0 Dangerous builds = 0 1376 -4641.84387681071 eV 2.69928137015893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01