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 -65.817939 0) to (26.870061 65.817939 9.3080622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4488146 5.7042214 6.2053748 Created 1193 atoms using lattice units in orthogonal box = (0 -65.817939 0) to (26.870061 65.817939 9.3080622) create_atoms CPU = 0.001 seconds 1193 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4488146 5.7042214 6.2053748 Created 1201 atoms using lattice units in orthogonal box = (0 -65.817939 0) to (26.870061 65.817939 9.3080622) create_atoms CPU = 0.001 seconds 1201 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 = 7 30 3 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 9 atoms, new total = 2385 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 = 7 30 3 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) = 8.689 | 8.689 | 8.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13031.909 0 -13031.909 68197.699 79 0 -13671.457 0 -13671.457 -5749.6942 Loop time of 1.61785 on 1 procs for 79 steps with 2385 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13031.9087233965 -13671.4451554743 -13671.4573937914 Force two-norm initial, final = 947.98723 0.38233129 Force max component initial, final = 154.87299 0.095983269 Final line search alpha, max atom move = 0.72237035 0.069335467 Iterations, force evaluations = 79 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5914 | 1.5914 | 1.5914 | 0.0 | 98.37 Neigh | 0.016186 | 0.016186 | 0.016186 | 0.0 | 1.00 Comm | 0.0051198 | 0.0051198 | 0.0051198 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005124 | | | 0.32 Nlocal: 2385 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238652 ave 238652 max 238652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238652 Ave neighs/atom = 100.06373 Neighbor list builds = 3 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.689 | 8.689 | 8.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -13671.457 0 -13671.457 -5749.6942 32923.212 81 0 -13671.601 0 -13671.601 -2.935342 32850.464 Loop time of 0.0614142 on 1 procs for 2 steps with 2385 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13671.4573937914 -13671.5970142069 -13671.6008269152 Force two-norm initial, final = 208.97726 1.588154 Force max component initial, final = 144.48056 1.1851683 Final line search alpha, max atom move = 5.2793488e-05 6.2569166e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060546 | 0.060546 | 0.060546 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001774 | 0.0001774 | 0.0001774 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006906 | | | 1.12 Nlocal: 2385 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238649 ave 238649 max 238649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238649 Ave neighs/atom = 100.06247 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 = 7 30 3 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) = 8.32 | 8.32 | 8.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13671.601 0 -13671.601 -2.935342 Loop time of 7.82e-07 on 1 procs for 0 steps with 2385 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 2385 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238743 ave 238743 max 238743 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 = 238743 Ave neighs/atom = 100.10189 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) = 8.32 | 8.32 | 8.32 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 -13671.601 -13671.601 26.8622 131.4886 9.3006187 -2.935342 -2.935342 -28.040893 -38.521707 57.756574 2.4089626 804.32877 Loop time of 1.022e-06 on 1 procs for 0 steps with 2385 atoms 391.4% 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 | | 1.022e-06 | | |100.00 Nlocal: 2385 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238743 ave 238743 max 238743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477486 ave 477486 max 477486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477486 Ave neighs/atom = 200.20377 Neighbor list builds = 0 Dangerous builds = 0 2385 -13671.6008269152 eV 2.40896261816555 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01