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_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998 Created orthogonal box = (0.0000000 -53.211230 0.0000000) to (37.626021 53.211230 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9409507 6.0679472 4.9836883 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -53.211230 0.0000000) to (37.626021 53.211230 4.9836883) create_atoms CPU = 0.003 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9409507 6.0679472 4.9836883 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.211230 0.0000000) to (37.626021 53.211230 4.9836883) create_atoms CPU = 0.002 seconds 916 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 9 25 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 = 1824 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_306597220004_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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 9 25 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) = 8.441 | 8.441 | 8.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6556.8077 0 -6556.8077 142137.6 56 0 -8079.4157 0 -8079.4157 5476.1406 Loop time of 3.6469 on 1 procs for 56 steps with 1824 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6556.80770211794 -8079.40962776884 -8079.4156819658 Force two-norm initial, final = 1846.6017 0.25304349 Force max component initial, final = 430.01990 0.049262487 Final line search alpha, max atom move = 1.0000000 0.049262487 Iterations, force evaluations = 56 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.604 | 3.604 | 3.604 | 0.0 | 98.82 Neigh | 0.012672 | 0.012672 | 0.012672 | 0.0 | 0.35 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01245 | | | 0.34 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12996.0 ave 12996 max 12996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228596.0 ave 228596 max 228596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228596 Ave neighs/atom = 125.32675 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.441 | 8.441 | 8.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -8079.4157 0 -8079.4157 5476.1406 19955.952 60 0 -8079.5848 0 -8079.5848 -23.700389 20015.126 Loop time of 0.25448 on 1 procs for 4 steps with 1824 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8079.4156819658 -8079.58476148969 -8079.58479262775 Force two-norm initial, final = 135.24998 0.59860923 Force max component initial, final = 121.96868 0.36332014 Final line search alpha, max atom move = 0.00087595742 0.00031825297 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25009 | 0.25009 | 0.25009 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074809 | 0.00074809 | 0.00074809 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003637 | | | 1.43 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12996.0 ave 12996 max 12996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227504.0 ave 227504 max 227504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227504 Ave neighs/atom = 124.72807 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 9 25 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) = 8.072 | 8.072 | 8.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8079.5848 0 -8079.5848 -23.700389 Loop time of 2.441e-06 on 1 procs for 0 steps with 1824 atoms 163.9% 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 | | 2.441e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12996.0 ave 12996 max 12996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227360.0 ave 227360 max 227360 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 = 227360 Ave neighs/atom = 124.64912 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) = 8.072 | 8.072 | 8.072 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 -8079.5848 -8079.5848 37.634157 106.70952 4.9839418 -23.700389 -23.700389 -18.629016 -23.387519 -29.084632 2.329163 624.69426 Loop time of 2.688e-06 on 1 procs for 0 steps with 1824 atoms 297.6% 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 | | 2.688e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12996.0 ave 12996 max 12996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227360.0 ave 227360 max 227360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 454720.0 ave 454720 max 454720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454720 Ave neighs/atom = 249.29825 Neighbor list builds = 0 Dangerous builds = 0 1824 -8079.58479262775 eV 2.32916296246828 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04