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 -45.129217 0.0000000) to (31.911175 45.129217 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4482494 6.0539193 4.9836883 Created 655 atoms using lattice units in orthogonal box = (0.0000000 -45.129217 0.0000000) to (31.911175 45.129217 4.9836883) create_atoms CPU = 0.002 seconds 655 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4482494 6.0539193 4.9836883 Created 659 atoms using lattice units in orthogonal box = (0.0000000 -45.129217 0.0000000) to (31.911175 45.129217 4.9836883) create_atoms CPU = 0.001 seconds 659 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 21 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 10 atoms, new total = 1304 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 21 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) = 7.866 | 7.866 | 7.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4918.2762 0 -4918.2762 129639.86 128 0 -5772.371 0 -5772.371 -4075.6319 Loop time of 6.62273 on 1 procs for 128 steps with 1304 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4918.27622908699 -5772.36638372069 -5772.37097809862 Force two-norm initial, final = 1285.8466 0.21595843 Force max component initial, final = 314.32703 0.042788066 Final line search alpha, max atom move = 1.0000000 0.042788066 Iterations, force evaluations = 128 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5512 | 6.5512 | 6.5512 | 0.0 | 98.92 Neigh | 0.017536 | 0.017536 | 0.017536 | 0.0 | 0.26 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02231 | | | 0.34 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9622.00 ave 9622 max 9622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162956.0 ave 162956 max 162956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162956 Ave neighs/atom = 124.96626 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 : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128 0 -5772.371 0 -5772.371 -4075.6319 14354.281 130 0 -5772.4236 0 -5772.4236 -72.588858 14322.804 Loop time of 0.104786 on 1 procs for 2 steps with 1304 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 = -5772.37097809862 -5772.41910177968 -5772.42357542857 Force two-norm initial, final = 66.593576 2.3028050 Force max component initial, final = 46.846709 1.9036749 Final line search alpha, max atom move = 8.6854533e-05 0.00016534280 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.103 | 0.103 | 0.103 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031985 | 0.00031985 | 0.00031985 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001466 | | | 1.40 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9622.00 ave 9622 max 9622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162516.0 ave 162516 max 162516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162516 Ave neighs/atom = 124.62883 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 21 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) = 7.493 | 7.493 | 7.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5772.4236 0 -5772.4236 -72.588858 Loop time of 2.439e-06 on 1 procs for 0 steps with 1304 atoms 164.0% 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 | | 2.439e-06 | | |100.00 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9622.00 ave 9622 max 9622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162593.0 ave 162593 max 162593 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 = 162593 Ave neighs/atom = 124.68788 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) = 7.493 | 7.493 | 7.493 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 -5772.4236 -5772.4236 31.868779 90.164707 4.984551 -72.588858 -72.588858 -212.66584 98.257304 -103.35804 2.3077468 584.64786 Loop time of 2.886e-06 on 1 procs for 0 steps with 1304 atoms 242.6% 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 | | 2.886e-06 | | |100.00 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9622.00 ave 9622 max 9622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162593.0 ave 162593 max 162593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325186.0 ave 325186 max 325186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325186 Ave neighs/atom = 249.37577 Neighbor list builds = 0 Dangerous builds = 0 1304 -5772.42357542857 eV 2.30774680863191 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07