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 -49.840407 0.0000000) to (24.918441 49.840407 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9869506 3.9869506 3.5239998 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -49.840407 0.0000000) to (24.918441 49.840407 3.5239998) create_atoms CPU = 0.002 seconds 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9869506 3.9869506 3.5239998 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -49.840407 0.0000000) to (24.918441 49.840407 3.5239998) create_atoms CPU = 0.001 seconds 402 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 = 6 23 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 = 796 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 = 6 23 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) = 7.674 | 7.674 | 7.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3492.2659 0 -3492.2659 20615.833 20 0 -3521.7672 0 -3521.7672 -951.23902 Loop time of 1.08373 on 1 procs for 20 steps with 796 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 = -3492.26585188856 -3521.76434608298 -3521.76723234832 Force two-norm initial, final = 70.072430 0.17722824 Force max component initial, final = 19.249261 0.037321767 Final line search alpha, max atom move = 1.0000000 0.037321767 Iterations, force evaluations = 20 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0719 | 1.0719 | 1.0719 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073776 | 0.0073776 | 0.0073776 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004483 | | | 0.41 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598.00 ave 9598 max 9598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98672.0 ave 98672 max 98672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98672 Ave neighs/atom = 123.95980 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.674 | 7.674 | 7.674 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -3521.7672 0 -3521.7672 -951.23902 8753.2295 21 0 -3521.7684 0 -3521.7684 -254.26494 8749.9161 Loop time of 0.0961467 on 1 procs for 1 steps with 796 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 = -3521.76723234832 -3521.76723234832 -3521.76838171332 Force two-norm initial, final = 5.3701840 3.4101155 Force max component initial, final = 5.3358775 3.3856939 Final line search alpha, max atom move = 0.00018741060 0.00063451493 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094095 | 0.094095 | 0.094095 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062052 | 0.00062052 | 0.00062052 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001431 | | | 1.49 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598.00 ave 9598 max 9598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99352.0 ave 99352 max 99352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99352 Ave neighs/atom = 124.81407 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 = 6 23 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) = 7.305 | 7.305 | 7.305 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3521.7684 0 -3521.7684 -254.26494 Loop time of 6.695e-06 on 1 procs for 0 steps with 796 atoms 164.3% 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 | | 6.695e-06 | | |100.00 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598.00 ave 9598 max 9598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99356.0 ave 99356 max 99356 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 = 99356 Ave neighs/atom = 124.81910 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) = 7.305 | 7.305 | 7.305 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 -3521.7684 -3521.7684 24.90786 99.680813 3.5241623 -254.26494 -254.26494 67.081383 -1449.8512 619.97502 2.3145035 195.59029 Loop time of 7.116e-06 on 1 procs for 0 steps with 796 atoms 267.0% 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 | | 7.116e-06 | | |100.00 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598.00 ave 9598 max 9598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99356.0 ave 99356 max 99356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198712.0 ave 198712 max 198712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198712 Ave neighs/atom = 249.63819 Neighbor list builds = 0 Dangerous builds = 0 796 -3521.76838171332 eV 2.31450345547773 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01