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 -55.499528 0.0000000) to (33.984223 55.499528 8.6320013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4813263 5.3705810 5.7546675 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -55.499528 0.0000000) to (33.984223 55.499528 8.6320013) create_atoms CPU = 0.002 seconds 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4813263 5.3705810 5.7546675 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -55.499528 0.0000000) to (33.984223 55.499528 8.6320013) create_atoms CPU = 0.002 seconds 1491 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 26 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 30 atoms, new total = 2952 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 26 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) = 9.332 | 9.332 | 9.332 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13007.648 0 -13007.648 6479.5269 62 0 -13068.815 0 -13068.815 -8063.0802 Loop time of 5.69707 on 1 procs for 62 steps with 2952 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 = -13007.6477660464 -13068.8036473381 -13068.8153055739 Force two-norm initial, final = 87.613737 0.37514141 Force max component initial, final = 15.398421 0.063285135 Final line search alpha, max atom move = 1.0000000 0.063285135 Iterations, force evaluations = 62 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6496 | 5.6496 | 5.6496 | 0.0 | 99.17 Neigh | 0.017075 | 0.017075 | 0.017075 | 0.0 | 0.30 Comm | 0.015296 | 0.015296 | 0.015296 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01514 | | | 0.27 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13069.0 ave 13069 max 13069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366639.0 ave 366639 max 366639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366639 Ave neighs/atom = 124.20020 Neighbor list builds = 1 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.332 | 9.332 | 9.332 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -13068.815 0 -13068.815 -8063.0802 32561.779 65 0 -13069.035 0 -13069.035 -2406.8723 32461.194 Loop time of 0.30415 on 1 procs for 3 steps with 2952 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13068.815305574 -13069.0336756319 -13069.0346707062 Force two-norm initial, final = 193.66697 0.39558401 Force max component initial, final = 156.58784 0.075085449 Final line search alpha, max atom move = 0.00012913608 9.6962404e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3006 | 0.3006 | 0.3006 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059049 | 0.00059049 | 0.00059049 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002961 | | | 0.97 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13042.0 ave 13042 max 13042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367071.0 ave 367071 max 367071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367071 Ave neighs/atom = 124.34654 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 26 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) = 8.963 | 8.963 | 8.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13069.035 0 -13069.035 -2406.8723 Loop time of 1.958e-06 on 1 procs for 0 steps with 2952 atoms 204.3% 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 | | 1.958e-06 | | |100.00 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13042.0 ave 13042 max 13042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367323.0 ave 367323 max 367323 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 = 367323 Ave neighs/atom = 124.43191 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) = 8.963 | 8.963 | 8.963 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 -13069.035 -13069.035 33.947136 110.99906 8.6147378 -2406.8723 -2406.8723 -1.9686447 -7218.1214 -0.52692349 2.2497538 890.93805 Loop time of 2.521e-06 on 1 procs for 0 steps with 2952 atoms 198.3% 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 | | 2.521e-06 | | |100.00 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13042.0 ave 13042 max 13042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367323.0 ave 367323 max 367323 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734646.0 ave 734646 max 734646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734646 Ave neighs/atom = 248.86382 Neighbor list builds = 0 Dangerous builds = 0 2952 -13069.0346707062 eV 2.24975384563585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06