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 -41.096546 0.0000000) to (14.529823 41.096546 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9828684 6.0436097 4.9836883 Created 272 atoms using lattice units in orthogonal box = (0.0000000 -41.096546 0.0000000) to (14.529823 41.096546 4.9836883) create_atoms CPU = 0.001 seconds 272 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9828684 6.0436097 4.9836883 Created 274 atoms using lattice units in orthogonal box = (0.0000000 -41.096546 0.0000000) to (14.529823 41.096546 4.9836883) create_atoms CPU = 0.001 seconds 274 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 = 4 19 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 6 atoms, new total = 540 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 = 4 19 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) = 7.206 | 7.206 | 7.206 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2167.8295 0 -2167.8295 102891.58 49 0 -2389.5245 0 -2389.5245 -5508.8707 Loop time of 0.914438 on 1 procs for 49 steps with 540 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2167.82949506696 -2389.52213708501 -2389.52451636968 Force two-norm initial, final = 588.05019 0.16334849 Force max component initial, final = 196.06497 0.030160553 Final line search alpha, max atom move = 1.0000000 0.030160553 Iterations, force evaluations = 49 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90136 | 0.90136 | 0.90136 | 0.0 | 98.57 Neigh | 0.0040629 | 0.0040629 | 0.0040629 | 0.0 | 0.44 Comm | 0.0052835 | 0.0052835 | 0.0052835 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00373 | | | 0.41 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6411.00 ave 6411 max 6411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67568.0 ave 67568 max 67568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67568 Ave neighs/atom = 125.12593 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.206 | 7.206 | 7.206 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -2389.5245 0 -2389.5245 -5508.8707 5951.7752 53 0 -2389.5902 0 -2389.5902 -215.0477 5934.2977 Loop time of 0.066939 on 1 procs for 4 steps with 540 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 = -2389.52451636967 -2389.58959105618 -2389.59024211944 Force two-norm initial, final = 43.481524 1.6958894 Force max component initial, final = 40.759118 1.5808461 Final line search alpha, max atom move = 0.00034974526 0.00055289343 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065233 | 0.065233 | 0.065233 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003122 | 0.0003122 | 0.0003122 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001394 | | | 2.08 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6441.00 ave 6441 max 6441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67308.0 ave 67308 max 67308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67308 Ave neighs/atom = 124.64444 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 = 4 19 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) = 6.837 | 6.837 | 6.837 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2389.5902 0 -2389.5902 -215.0477 Loop time of 2.404e-06 on 1 procs for 0 steps with 540 atoms 208.0% 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 | | 2.404e-06 | | |100.00 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6441.00 ave 6441 max 6441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67366.0 ave 67366 max 67366 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 = 67366 Ave neighs/atom = 124.75185 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) = 6.837 | 6.837 | 6.837 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 -2389.5902 -2389.5902 14.534684 81.938052 4.9828532 -215.0477 -215.0477 -118.43498 -425.48174 -101.22639 2.3482322 277.38 Loop time of 2.807e-06 on 1 procs for 0 steps with 540 atoms 213.8% 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 | | 2.807e-06 | | |100.00 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6441.00 ave 6441 max 6441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67366.0 ave 67366 max 67366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134732.0 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 249.50370 Neighbor list builds = 0 Dangerous builds = 0 540 -2389.59024211944 eV 2.34823219290606 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01