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 -61.040990 0.0000000) to (24.918441 61.040990 8.6320013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9804259 5.2899138 5.7546675 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -61.040990 0.0000000) to (24.918441 61.040990 8.6320013) create_atoms CPU = 0.002 seconds 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9804259 5.2899138 5.7546675 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -61.040990 0.0000000) to (24.918441 61.040990 8.6320013) create_atoms CPU = 0.002 seconds 1204 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 28 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 24 atoms, new total = 2384 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 28 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) = 9.174 | 9.174 | 9.174 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10526.522 0 -10526.522 2871.378 24 0 -10559.123 0 -10559.123 -7018.958 Loop time of 2.1525 on 1 procs for 24 steps with 2384 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10526.5215728012 -10559.1148755076 -10559.1230207799 Force two-norm initial, final = 38.278412 0.29897658 Force max component initial, final = 7.0402400 0.041336790 Final line search alpha, max atom move = 1.0000000 0.041336790 Iterations, force evaluations = 24 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1202 | 2.1202 | 2.1202 | 0.0 | 98.50 Neigh | 0.016382 | 0.016382 | 0.016382 | 0.0 | 0.76 Comm | 0.0085998 | 0.0085998 | 0.0085998 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007367 | | | 0.34 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11977.0 ave 11977 max 11977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296367.0 ave 296367 max 296367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296367 Ave neighs/atom = 124.31502 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.174 | 9.174 | 9.174 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -10559.123 0 -10559.123 -7018.958 26259.348 27 0 -10559.275 0 -10559.275 -1846.6451 26185.198 Loop time of 0.315834 on 1 procs for 3 steps with 2384 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10559.1230207798 -10559.2736632967 -10559.2748119204 Force two-norm initial, final = 144.23931 0.31300142 Force max component initial, final = 118.83018 0.043121066 Final line search alpha, max atom move = 0.00012293448 5.3010658e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31155 | 0.31155 | 0.31155 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073753 | 0.00073753 | 0.00073753 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00355 | | | 1.12 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11977.0 ave 11977 max 11977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296692.0 ave 296692 max 296692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296692 Ave neighs/atom = 124.45134 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 28 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) = 8.806 | 8.806 | 8.806 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10559.275 0 -10559.275 -1846.6451 Loop time of 2.251e-06 on 1 procs for 0 steps with 2384 atoms 222.1% 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 | | 2.251e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11977.0 ave 11977 max 11977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296828.0 ave 296828 max 296828 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 = 296828 Ave neighs/atom = 124.50839 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) = 8.806 | 8.806 | 8.806 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 -10559.275 -10559.275 24.896286 122.08198 8.6152866 -1846.6451 -1846.6451 -1.8104602 -5536.5339 -1.5909399 2.3348149 713.0059 Loop time of 2.49e-06 on 1 procs for 0 steps with 2384 atoms 321.3% 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 | | 2.49e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11977.0 ave 11977 max 11977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296828.0 ave 296828 max 296828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593656.0 ave 593656 max 593656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593656 Ave neighs/atom = 249.01678 Neighbor list builds = 0 Dangerous builds = 0 2384 -10559.2748119204 eV 2.33481491925095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03