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 -76.981288 0) to (38.490644 76.981288 4.0800001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6222289 5.6222289 4.0800001 Created 712 atoms using lattice units in orthogonal box = (0 -76.981288 0) to (38.490644 76.981288 4.0800001) create_atoms CPU = 0.000 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6222289 5.6222289 4.0800001 Created 714 atoms using lattice units in orthogonal box = (0 -76.981288 0) to (38.490644 76.981288 4.0800001) create_atoms CPU = 0.000 seconds 714 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 = 9 33 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 0 atoms, new total = 1426 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 = 9 33 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) = 7.889 | 7.889 | 7.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4318.0057 0 -4318.0057 117687.8 79 0 -5421.2798 0 -5421.2798 7665.5371 Loop time of 1.11757 on 1 procs for 79 steps with 1426 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 = -4318.00568213187 -5421.27514256985 -5421.27976154957 Force two-norm initial, final = 1185.2744 0.22329308 Force max component initial, final = 264.64169 0.044663147 Final line search alpha, max atom move = 1 0.044663147 Iterations, force evaluations = 79 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 98.84 Neigh | 0.0030901 | 0.0030901 | 0.0030901 | 0.0 | 0.28 Comm | 0.0063236 | 0.0063236 | 0.0063236 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003601 | | | 0.32 Nlocal: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11618 ave 11618 max 11618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142174 ave 142174 max 142174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142174 Ave neighs/atom = 99.701262 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.889 | 7.889 | 7.889 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -5421.2798 0 -5421.2798 7665.5371 24178.565 85 0 -5421.6647 0 -5421.6647 -45.40035 24280.608 Loop time of 0.0607811 on 1 procs for 6 steps with 1426 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5421.27976154958 -5421.65966968304 -5421.66474202475 Force two-norm initial, final = 209.172 3.9740369 Force max component initial, final = 161.98958 3.4592844 Final line search alpha, max atom move = 5.3543746e-05 0.00018522304 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05935 | 0.05935 | 0.05935 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031415 | 0.00031415 | 0.00031415 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001117 | | | 1.84 Nlocal: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11659 ave 11659 max 11659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142150 ave 142150 max 142150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142150 Ave neighs/atom = 99.684432 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 = 9 34 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) = 7.521 | 7.521 | 7.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5421.6647 0 -5421.6647 -45.40035 Loop time of 3.41e-07 on 1 procs for 0 steps with 1426 atoms 293.3% 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 | | 3.41e-07 | | |100.00 Nlocal: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11642 ave 11642 max 11642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142048 ave 142048 max 142048 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 = 142048 Ave neighs/atom = 99.612903 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) = 7.521 | 7.521 | 7.521 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 -5421.6647 -5421.6647 38.43514 154.77714 4.0815421 -45.40035 -45.40035 123.39513 -31.246093 -228.35009 2.6168176 502.88871 Loop time of 4.71e-07 on 1 procs for 0 steps with 1426 atoms 424.6% 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 | | 4.71e-07 | | |100.00 Nlocal: 1426 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11642 ave 11642 max 11642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142048 ave 142048 max 142048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284096 ave 284096 max 284096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284096 Ave neighs/atom = 199.22581 Neighbor list builds = 0 Dangerous builds = 0 1426 -5421.66474202475 eV 2.61681761709857 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01