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 -62.246246 0.0000000) to (35.937887 62.246246 6.1037466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5289057 5.5862016 6.1037466 Created 1246 atoms using lattice units in orthogonal box = (0.0000000 -62.246246 0.0000000) to (35.937887 62.246246 6.1037466) create_atoms CPU = 0.002 seconds 1246 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5289057 5.5862016 6.1037466 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -62.246246 0.0000000) to (35.937887 62.246246 6.1037466) create_atoms CPU = 0.002 seconds 1250 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 = 9 29 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 0 atoms, new total = 2496 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 = 9 29 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) = 9.083 | 9.083 | 9.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9789.055 0 -9789.055 127138.73 113 0 -11046.386 0 -11046.386 7974.2197 Loop time of 11.1694 on 1 procs for 113 steps with 2496 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9789.05499140139 -11046.3762168807 -11046.3857409461 Force two-norm initial, final = 1442.2463 0.37007785 Force max component initial, final = 263.78978 0.10643896 Final line search alpha, max atom move = 1.0000000 0.10643896 Iterations, force evaluations = 113 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 98.82 Neigh | 0.055772 | 0.055772 | 0.055772 | 0.0 | 0.50 Comm | 0.042593 | 0.042593 | 0.042593 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03368 | | | 0.30 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13429.0 ave 13429 max 13429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310793.0 ave 310793 max 310793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310793 Ave neighs/atom = 124.51643 Neighbor list builds = 4 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.092 | 9.092 | 9.092 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -11046.386 0 -11046.386 7974.2197 27308.145 118 0 -11046.938 0 -11046.938 265.90691 27421.168 Loop time of 0.335619 on 1 procs for 5 steps with 2496 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 = -11046.3857409461 -11046.9344471923 -11046.9382270545 Force two-norm initial, final = 277.32477 8.7083825 Force max component initial, final = 249.14785 7.3132960 Final line search alpha, max atom move = 8.1973414e-05 0.00059949584 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33111 | 0.33111 | 0.33111 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003756 | | | 1.12 Nlocal: 2496.00 ave 2496 max 2496 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: 310385.0 ave 310385 max 310385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310385 Ave neighs/atom = 124.35296 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 = 9 29 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) = 8.720 | 8.720 | 8.720 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11046.938 0 -11046.938 265.90691 Loop time of 2.522e-06 on 1 procs for 0 steps with 2496 atoms 158.6% 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 | | 2.522e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 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: 310091.0 ave 310091 max 310091 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 = 310091 Ave neighs/atom = 124.23518 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) = 8.720 | 8.720 | 8.720 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 -11046.938 -11046.938 35.957914 125.01608 6.0999405 265.90691 265.90691 123.2035 429.10172 245.4155 2.2543098 938.7103 Loop time of 2.701e-06 on 1 procs for 0 steps with 2496 atoms 296.2% 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 | | 2.701e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 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: 310091.0 ave 310091 max 310091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620182.0 ave 620182 max 620182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620182 Ave neighs/atom = 248.47035 Neighbor list builds = 0 Dangerous builds = 0 2496 -11046.9382270545 eV 2.25430980957681 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12