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 -65.37768 0) to (32.68884 65.37768 3.8000005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.300893 5.300893 3.8000005 Created 592 atoms using lattice units in orthogonal box = (0 -65.37768 0) to (32.68884 65.37768 3.8000005) create_atoms CPU = 0.000 seconds 592 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.300893 5.300893 3.8000005 Created 594 atoms using lattice units in orthogonal box = (0 -65.37768 0) to (32.68884 65.37768 3.8000005) create_atoms CPU = 0.000 seconds 594 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 30 1 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 2 atoms, new total = 1184 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 = 8 30 1 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) = 7.789 | 7.789 | 7.789 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5746.4927 0 -5746.4927 165452.81 89 0 -6786.3746 0 -6786.3746 9734.1626 Loop time of 1.01105 on 1 procs for 89 steps with 1184 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 = -5746.49265304351 -6786.36818933665 -6786.37463432318 Force two-norm initial, final = 1664.7362 0.26848226 Force max component initial, final = 467.36579 0.035166962 Final line search alpha, max atom move = 1 0.035166962 Iterations, force evaluations = 89 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99556 | 0.99556 | 0.99556 | 0.0 | 98.47 Neigh | 0.0056699 | 0.0056699 | 0.0056699 | 0.0 | 0.56 Comm | 0.0064521 | 0.0064521 | 0.0064521 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003363 | | | 0.33 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11236 ave 11236 max 11236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118668 ave 118668 max 118668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118668 Ave neighs/atom = 100.22635 Neighbor list builds = 2 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.8 | 7.8 | 7.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -6786.3746 0 -6786.3746 9734.1626 16242.118 94 0 -6786.8054 0 -6786.8054 366.0647 16300.174 Loop time of 0.0441908 on 1 procs for 5 steps with 1184 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 = -6786.37463432318 -6786.80205015985 -6786.8054193971 Force two-norm initial, final = 216.40236 7.3348274 Force max component initial, final = 203.49609 5.7299816 Final line search alpha, max atom move = 8.9084319e-05 0.00051045151 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043024 | 0.043024 | 0.043024 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026836 | 0.00026836 | 0.00026836 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008979 | | | 2.03 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11224 ave 11224 max 11224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118608 ave 118608 max 118608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118608 Ave neighs/atom = 100.17568 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 = 8 30 1 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) = 7.431 | 7.431 | 7.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6786.8054 0 -6786.8054 366.0647 Loop time of 4.91e-07 on 1 procs for 0 steps with 1184 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11224 ave 11224 max 11224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118516 ave 118516 max 118516 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 = 118516 Ave neighs/atom = 100.09797 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) = 7.431 | 7.431 | 7.431 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 -6786.8054 -6786.8054 32.666224 131.3123 3.8000377 366.0647 366.0647 562.8216 439.55081 95.821688 2.4179522 349.18539 Loop time of 5.31e-07 on 1 procs for 0 steps with 1184 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11224 ave 11224 max 11224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118516 ave 118516 max 118516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 237032 ave 237032 max 237032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237032 Ave neighs/atom = 200.19595 Neighbor list builds = 0 Dangerous builds = 0 1184 -6786.8054193971 eV 2.41795224752491 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01