LAMMPS (23 Jun 2022) 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 23 Jun 2022 # Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005 Created orthogonal box = (0 -72.69829 0) to (41.972377 72.69829 6.5817939) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1926458 5.5616178 6.5817939 Created 1464 atoms using lattice units in orthogonal box = (0 -72.69829 0) to (41.972377 72.69829 6.5817939) create_atoms CPU = 0.001 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1926458 5.5616178 6.5817939 Created 1466 atoms using lattice units in orthogonal box = (0 -72.69829 0) to (41.972377 72.69829 6.5817939) create_atoms CPU = 0.001 seconds 1466 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 = 10 33 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 4 atoms, new total = 2926 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:187) 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 = 10 33 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) = 15.21 | 15.21 | 15.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15529.804 0 -15529.804 91816.212 96 0 -16769.929 0 -16769.929 9376.8408 Loop time of 2.42473 on 1 procs for 96 steps with 2926 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15529.8038717852 -16769.9120552982 -16769.9285273886 Force two-norm initial, final = 1763.2848 0.44498678 Force max component initial, final = 500.59266 0.10219304 Final line search alpha, max atom move = 0.42139771 0.043063913 Iterations, force evaluations = 96 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3725 | 2.3725 | 2.3725 | 0.0 | 97.85 Neigh | 0.035422 | 0.035422 | 0.035422 | 0.0 | 1.46 Comm | 0.0094404 | 0.0094404 | 0.0094404 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007362 | | | 0.30 Nlocal: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293038 ave 293038 max 293038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293038 Ave neighs/atom = 100.14969 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.21 | 15.21 | 15.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -16769.929 0 -16769.929 9376.8408 40166.319 101 0 -16770.83 0 -16770.83 -48.116826 40310.162 Loop time of 0.1219 on 1 procs for 5 steps with 2926 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16769.9285273888 -16770.8296176847 -16770.8298601697 Force two-norm initial, final = 499.96949 2.2964369 Force max component initial, final = 471.11265 1.6334695 Final line search alpha, max atom move = 0.00017210681 0.00028113123 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11987 | 0.11987 | 0.11987 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040826 | 0.00040826 | 0.00040826 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001621 | | | 1.33 Nlocal: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292982 ave 292982 max 292982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292982 Ave neighs/atom = 100.13055 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) 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 = 10 34 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) = 14.09 | 14.09 | 14.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16770.83 0 -16770.83 -48.116826 Loop time of 7.71e-07 on 1 procs for 0 steps with 2926 atoms 129.7% 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 | | 7.71e-07 | | |100.00 Nlocal: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14605 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292718 ave 292718 max 292718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292718 Ave neighs/atom = 100.04033 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.09 | 14.09 | 14.09 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 -16770.83 -16770.83 41.966272 145.9708 6.5803373 -48.116826 -48.116826 -64.914791 -49.975081 -29.460606 2.4108095 1121.7714 Loop time of 6.91e-07 on 1 procs for 0 steps with 2926 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 2926 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14605 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 292718 ave 292718 max 292718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585436 ave 585436 max 585436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585436 Ave neighs/atom = 200.08066 Neighbor list builds = 0 Dangerous builds = 0 2926 -16770.8298601697 eV 2.41080954403604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02