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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1820496 4.1820496 4.1820496 Created orthogonal box = (0 -42.648705 0) to (21.324352 42.648705 4.1820496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9210044 4.9210044 4.1820496 Created 207 atoms using lattice units in orthogonal box = (0 -42.648705 0) to (21.324352 42.648705 4.1820496) create_atoms CPU = 0.000 seconds 207 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9210044 4.9210044 4.1820496 Created 209 atoms using lattice units in orthogonal box = (0 -42.648705 0) to (21.324352 42.648705 4.1820496) create_atoms CPU = 0.000 seconds 209 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 = 6 21 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 = 412 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_985135773293_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 = 6 21 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) = 7.035 | 7.035 | 7.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1547.0885 0 -1547.0885 13668.955 70 0 -1603.3287 0 -1603.3287 -1415.7504 Loop time of 0.178358 on 1 procs for 70 steps with 412 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1547.08854571875 -1603.327449303 -1603.328730418 Force two-norm initial, final = 91.62405 0.10545645 Force max component initial, final = 32.147201 0.021481079 Final line search alpha, max atom move = 1 0.021481079 Iterations, force evaluations = 70 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17516 | 0.17516 | 0.17516 | 0.0 | 98.21 Neigh | 0.00067442 | 0.00067442 | 0.00067442 | 0.0 | 0.38 Comm | 0.0016564 | 0.0016564 | 0.0016564 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008657 | | | 0.49 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3482 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27222 ave 27222 max 27222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27222 Ave neighs/atom = 66.072816 Neighbor list builds = 1 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -1603.3287 0 -1603.3287 -1415.7504 7606.7803 72 0 -1603.3405 0 -1603.3405 111.7361 7580.4836 Loop time of 0.00547133 on 1 procs for 2 steps with 412 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1603.328730418 -1603.33918769616 -1603.34052424706 Force two-norm initial, final = 11.869885 1.6438245 Force max component initial, final = 8.5655374 1.2934309 Final line search alpha, max atom move = 0.00030647415 0.00039640313 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0052736 | 0.0052736 | 0.0052736 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.7519e-05 | 4.7519e-05 | 4.7519e-05 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001502 | | | 2.74 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3490 ave 3490 max 3490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27224 ave 27224 max 27224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27224 Ave neighs/atom = 66.07767 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 = 6 21 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) = 6.667 | 6.667 | 6.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1603.3405 0 -1603.3405 111.7361 Loop time of 3.51e-07 on 1 procs for 0 steps with 412 atoms 284.9% 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 | | 3.51e-07 | | |100.00 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3490 ave 3490 max 3490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27240 ave 27240 max 27240 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 = 27240 Ave neighs/atom = 66.116505 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) = 6.667 | 6.667 | 6.667 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 -1603.3405 -1603.3405 21.288166 85.2134 4.1787923 111.7361 111.7361 -116.09813 178.1457 273.16074 2.7131349 283.80352 Loop time of 3.5e-07 on 1 procs for 0 steps with 412 atoms 285.7% 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 | | 3.5e-07 | | |100.00 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3490 ave 3490 max 3490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27240 ave 27240 max 27240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54480 ave 54480 max 54480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54480 Ave neighs/atom = 132.23301 Neighbor list builds = 0 Dangerous builds = 0 412 -1603.34052424706 eV 2.71313494888137 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00