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 -66.490695 0.0000000) to (33.245347 66.490695 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8560620 4.8560620 3.5239998 Created 712 atoms using lattice units in orthogonal box = (0.0000000 -66.490695 0.0000000) to (33.245347 66.490695 3.5239998) create_atoms CPU = 0.003 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8560620 4.8560620 3.5239998 Created 714 atoms using lattice units in orthogonal box = (0.0000000 -66.490695 0.0000000) to (33.245347 66.490695 3.5239998) create_atoms CPU = 0.003 seconds 714 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 31 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 = 1426 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 31 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) = 7.927 | 7.927 | 7.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5967.707 0 -5967.707 106237.34 57 0 -6313.5239 0 -6313.5239 9652.5425 Loop time of 6.27453 on 1 procs for 57 steps with 1426 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 = -5967.70702847052 -6313.51823302291 -6313.52386652699 Force two-norm initial, final = 531.79995 0.26957669 Force max component initial, final = 103.97023 0.062979434 Final line search alpha, max atom move = 1.0000000 0.062979434 Iterations, force evaluations = 57 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2208 | 6.2208 | 6.2208 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034374 | 0.034374 | 0.034374 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01937 | | | 0.31 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13442.0 ave 13442 max 13442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177838.0 ave 177838 max 177838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177838 Ave neighs/atom = 124.71108 Neighbor list builds = 0 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.942 | 7.942 | 7.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -6313.5239 0 -6313.5239 9652.5425 15579.647 63 0 -6313.9882 0 -6313.9882 171.07511 15658.678 Loop time of 0.459297 on 1 procs for 6 steps with 1426 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 = -6313.52386652699 -6313.98573380515 -6313.98815670114 Force two-norm initial, final = 190.74204 4.3022302 Force max component initial, final = 170.43765 4.1108474 Final line search alpha, max atom move = 0.00015949425 0.00065565652 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44979 | 0.44979 | 0.44979 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024257 | 0.0024257 | 0.0024257 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007078 | | | 1.54 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14654.0 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177578.0 ave 177578 max 177578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177578 Ave neighs/atom = 124.52875 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 31 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) = 7.573 | 7.573 | 7.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6313.9882 0 -6313.9882 171.07511 Loop time of 6.715e-06 on 1 procs for 0 steps with 1426 atoms 208.5% 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 | | 6.715e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14622.0 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177268.0 ave 177268 max 177268 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 = 177268 Ave neighs/atom = 124.31136 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) = 7.573 | 7.573 | 7.573 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 -6313.9882 -6313.9882 33.216988 133.69613 3.5259488 171.07511 171.07511 420.258 121.37574 -28.408401 2.2337849 398.99738 Loop time of 6.726e-06 on 1 procs for 0 steps with 1426 atoms 312.2% 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 | | 6.726e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14622.0 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177268.0 ave 177268 max 177268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354536.0 ave 354536 max 354536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354536 Ave neighs/atom = 248.62272 Neighbor list builds = 0 Dangerous builds = 0 1426 -6313.98815670114 eV 2.23378488714836 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07