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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001 Created orthogonal box = (0 -70.194976 0) to (35.097488 70.194976 4.0800001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6914845 5.6914845 4.0800001 Created 592 atoms using lattice units in orthogonal box = (0 -70.194976 0) to (35.097488 70.194976 4.0800001) create_atoms CPU = 0.000 seconds 592 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6914845 5.6914845 4.0800001 Created 594 atoms using lattice units in orthogonal box = (0 -70.194976 0) to (35.097488 70.194976 4.0800001) create_atoms CPU = 0.000 seconds 594 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 8 31 1 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 = 1184 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_066295357485_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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 8 31 1 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) = 7.783 | 7.783 | 7.783 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3283.2358 0 -3283.2358 121286.29 82 0 -4501.6909 0 -4501.6909 4865.2117 Loop time of 0.923392 on 1 procs for 82 steps with 1184 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 = -3283.23580545809 -4501.68721495774 -4501.69087147237 Force two-norm initial, final = 1339.9109 0.20804513 Force max component initial, final = 348.78257 0.036233003 Final line search alpha, max atom move = 1 0.036233003 Iterations, force evaluations = 82 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90954 | 0.90954 | 0.90954 | 0.0 | 98.50 Neigh | 0.0051965 | 0.0051965 | 0.0051965 | 0.0 | 0.56 Comm | 0.0055891 | 0.0055891 | 0.0055891 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003061 | | | 0.33 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10338 ave 10338 max 10338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118008 ave 118008 max 118008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118008 Ave neighs/atom = 99.668919 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.792 | 7.792 | 7.792 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -4501.6909 0 -4501.6909 4865.2117 20103.526 86 0 -4501.8281 0 -4501.8281 -391.00569 20161.61 Loop time of 0.0379292 on 1 procs for 4 steps with 1184 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 = -4501.69087147237 -4501.82626579282 -4501.82814380271 Force two-norm initial, final = 111.59679 9.3559182 Force max component initial, final = 87.997062 6.5240578 Final line search alpha, max atom move = 0.00011959442 0.0007802409 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036974 | 0.036974 | 0.036974 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022463 | 0.00022463 | 0.00022463 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007303 | | | 1.93 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11122 ave 11122 max 11122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118008 ave 118008 max 118008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118008 Ave neighs/atom = 99.668919 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 8 31 1 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) = 7.424 | 7.424 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4501.8281 0 -4501.8281 -391.00569 Loop time of 5.61e-07 on 1 procs for 0 steps with 1184 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: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11116 ave 11116 max 11116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117944 ave 117944 max 117944 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 = 117944 Ave neighs/atom = 99.614865 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) = 7.424 | 7.424 | 7.424 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 -4501.8281 -4501.8281 35.067665 140.8374 4.0822572 -391.00569 -391.00569 -513.2445 -141.04044 -518.73212 2.6344085 355.9095 Loop time of 5.41e-07 on 1 procs for 0 steps with 1184 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11116 ave 11116 max 11116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117944 ave 117944 max 117944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235888 ave 235888 max 235888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235888 Ave neighs/atom = 199.22973 Neighbor list builds = 0 Dangerous builds = 0 1184 -4501.82814380271 eV 2.63440849616054 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01