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 -57.378749 0) to (40.572902 57.378749 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4062478 6.5431907 5.3740122 Created 912 atoms using lattice units in orthogonal box = (0 -57.378749 0) to (40.572902 57.378749 5.3740122) create_atoms CPU = 0.001 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4062478 6.5431907 5.3740122 Created 916 atoms using lattice units in orthogonal box = (0 -57.378749 0) to (40.572902 57.378749 5.3740122) create_atoms CPU = 0.001 seconds 916 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 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 4 atoms, new total = 1824 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 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) = 8.014 | 8.014 | 8.014 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9827.7313 0 -9827.7313 93168.005 73 0 -10458.36 0 -10458.36 7512.3764 Loop time of 1.30616 on 1 procs for 73 steps with 1824 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 = -9827.73127388203 -10458.3496208511 -10458.3598580125 Force two-norm initial, final = 1061.7185 0.35447477 Force max component initial, final = 252.32394 0.05621113 Final line search alpha, max atom move = 1 0.05621113 Iterations, force evaluations = 73 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 98.97 Neigh | 0.0040682 | 0.0040682 | 0.0040682 | 0.0 | 0.31 Comm | 0.0054736 | 0.0054736 | 0.0054736 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003895 | | | 0.30 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10993 ave 10993 max 10993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183508 ave 183508 max 183508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183508 Ave neighs/atom = 100.60746 Neighbor list builds = 1 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.014 | 8.014 | 8.014 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -10458.36 0 -10458.36 7512.3764 25021.641 77 0 -10458.707 0 -10458.707 5.1412708 25093.134 Loop time of 0.0558728 on 1 procs for 4 steps with 1824 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 = -10458.3598580125 -10458.7060312131 -10458.7068252588 Force two-norm initial, final = 249.50482 0.98945205 Force max component initial, final = 234.95564 0.59903809 Final line search alpha, max atom move = 9.6120723e-05 5.7579974e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054822 | 0.054822 | 0.054822 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022153 | 0.00022153 | 0.00022153 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008288 | | | 1.48 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10973 ave 10973 max 10973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183324 ave 183324 max 183324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183324 Ave neighs/atom = 100.50658 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 27 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) = 7.646 | 7.646 | 7.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10458.707 0 -10458.707 5.1412708 Loop time of 6.71e-07 on 1 procs for 0 steps with 1824 atoms 447.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10982 ave 10982 max 10982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183112 ave 183112 max 183112 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 = 183112 Ave neighs/atom = 100.39035 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) = 7.646 | 7.646 | 7.646 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 -10458.707 -10458.707 40.565188 115.09913 5.3743924 5.1412708 5.1412708 34.342249 19.332371 -38.250808 2.5272954 754.31766 Loop time of 8.22e-07 on 1 procs for 0 steps with 1824 atoms 243.3% 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 | | 8.22e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10982 ave 10982 max 10982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183112 ave 183112 max 183112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366224 ave 366224 max 366224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366224 Ave neighs/atom = 200.7807 Neighbor list builds = 0 Dangerous builds = 0 1824 -10458.7068252588 eV 2.52729542250716 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01