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 -64.982869 0.0000000) to (32.489673 64.982869 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9690087 4.9690087 3.5239998 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -64.982869 0.0000000) to (32.489673 64.982869 3.5239998) create_atoms CPU = 0.003 seconds 682 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 -64.982869 0.0000000) to (32.489673 64.982869 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 8 atoms, new total = 1356 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) = 7.921 | 7.921 | 7.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5950.8702 0 -5950.8702 22771.618 79 0 -6010.2864 0 -6010.2864 -1633.9657 Loop time of 7.39067 on 1 procs for 79 steps with 1356 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5950.87019529802 -6010.28197040514 -6010.2864271881 Force two-norm initial, final = 68.977942 0.22588710 Force max component initial, final = 17.371671 0.035744320 Final line search alpha, max atom move = 1.0000000 0.035744320 Iterations, force evaluations = 79 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3035 | 7.3035 | 7.3035 | 0.0 | 98.82 Neigh | 0.019698 | 0.019698 | 0.019698 | 0.0 | 0.27 Comm | 0.04307 | 0.04307 | 0.04307 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02441 | | | 0.33 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14156.0 ave 14156 max 14156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169756.0 ave 169756 max 169756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169756 Ave neighs/atom = 125.18879 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.925 | 7.925 | 7.925 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -6010.2864 0 -6010.2864 -1633.9657 14880.245 80 0 -6010.2914 0 -6010.2914 -449.90001 14870.725 Loop time of 0.161964 on 1 procs for 1 steps with 1356 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6010.28642718809 -6010.28642718809 -6010.2913724001 Force two-norm initial, final = 19.440685 4.7372451 Force max component initial, final = 18.473352 4.4831100 Final line search alpha, max atom move = 5.4132028e-05 0.00024267984 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15912 | 0.15912 | 0.15912 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087859 | 0.00087859 | 0.00087859 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00197 | | | 1.22 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14115.0 ave 14115 max 14115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169234.0 ave 169234 max 169234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169234 Ave neighs/atom = 124.80383 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) = 7.556 | 7.556 | 7.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6010.2914 0 -6010.2914 -449.90001 Loop time of 6.565e-06 on 1 procs for 0 steps with 1356 atoms 182.8% 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 | | 6.565e-06 | | |100.00 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14115.0 ave 14115 max 14115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169248.0 ave 169248 max 169248 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 = 169248 Ave neighs/atom = 124.81416 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) = 7.556 | 7.556 | 7.556 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 -6010.2914 -6010.2914 32.474014 129.96574 3.5234434 -449.90001 -449.90001 -163.00591 -1669.6295 482.93539 2.2559467 142.08829 Loop time of 8.249e-06 on 1 procs for 0 steps with 1356 atoms 0.0% 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 | | 8.249e-06 | | |100.00 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14115.0 ave 14115 max 14115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169248.0 ave 169248 max 169248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 338496.0 ave 338496 max 338496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338496 Ave neighs/atom = 249.62832 Neighbor list builds = 0 Dangerous builds = 0 1356 -6010.2913724001 eV 2.25594673395184 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08