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 -64.979345 0.0000000) to (32.489673 64.979345 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9690087 4.9690087 3.5239998 Created 680 atoms using lattice units in orthogonal box = (0.0000000 -64.979345 0.0000000) to (32.489673 64.979345 3.5239998) create_atoms CPU = 0.003 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9690087 4.9690087 3.5239998 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -64.979345 0.0000000) to (32.489673 64.979345 3.5239998) create_atoms CPU = 0.002 seconds 682 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 = 8 30 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 = 1362 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 = 8 30 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) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5589.6192 0 -5589.6192 119526.7 83 0 -6036.7094 0 -6036.7094 6645.4022 Loop time of 8.1547 on 1 procs for 83 steps with 1362 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 = -5589.61918747928 -6036.70445254797 -6036.70937885287 Force two-norm initial, final = 705.93646 0.27116197 Force max component initial, final = 129.11714 0.057307645 Final line search alpha, max atom move = 1.0000000 0.057307645 Iterations, force evaluations = 83 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0475 | 8.0475 | 8.0475 | 0.0 | 98.69 Neigh | 0.036309 | 0.036309 | 0.036309 | 0.0 | 0.45 Comm | 0.044482 | 0.044482 | 0.044482 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02639 | | | 0.32 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12966.0 ave 12966 max 12966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170700.0 ave 170700 max 170700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170700 Ave neighs/atom = 125.33040 Neighbor list builds = 2 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.903 | 7.903 | 7.903 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -6036.7094 0 -6036.7094 6645.4022 14879.438 87 0 -6036.9267 0 -6036.9267 330.89397 14929.635 Loop time of 0.330231 on 1 procs for 4 steps with 1362 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6036.70937885286 -6036.92135518805 -6036.92665170179 Force two-norm initial, final = 129.05314 5.9071085 Force max component initial, final = 115.18692 4.9273938 Final line search alpha, max atom move = 7.9628106e-05 0.00039235904 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32402 | 0.32402 | 0.32402 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016369 | 0.0016369 | 0.0016369 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004577 | | | 1.39 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12972.0 ave 12972 max 12972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170420.0 ave 170420 max 170420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170420 Ave neighs/atom = 125.12482 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 = 8 30 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) = 7.535 | 7.535 | 7.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6036.9267 0 -6036.9267 330.89397 Loop time of 6.355e-06 on 1 procs for 0 steps with 1362 atoms 188.8% 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 | | 6.355e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12978.0 ave 12978 max 12978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170102.0 ave 170102 max 170102 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 = 170102 Ave neighs/atom = 124.89134 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) = 7.535 | 7.535 | 7.535 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 -6036.9267 -6036.9267 32.464164 130.39393 3.5268549 330.89397 330.89397 316.02672 530.55509 146.10009 2.252647 144.76351 Loop time of 7.458e-06 on 1 procs for 0 steps with 1362 atoms 254.8% 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 | | 7.458e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12978.0 ave 12978 max 12978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170102.0 ave 170102 max 170102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340204.0 ave 340204 max 340204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340204 Ave neighs/atom = 249.78267 Neighbor list builds = 0 Dangerous builds = 0 1362 -6036.92665170179 eV 2.25264696241385 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09