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 -54.274863 0) to (38.378124 54.274863 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0200978 4.7889585 5.3740122 Created 814 atoms using lattice units in orthogonal box = (0 -54.274863 0) to (38.378124 54.274863 5.3740122) create_atoms CPU = 0.001 seconds 814 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0200978 4.7889585 5.3740122 Created 822 atoms using lattice units in orthogonal box = (0 -54.274863 0) to (38.378124 54.274863 5.3740122) create_atoms CPU = 0.001 seconds 822 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 25 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 = 1632 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 = 9 25 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) = 7.945 | 7.945 | 7.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7940.2671 0 -7940.2671 184924.91 66 0 -9347.862 0 -9347.862 11751.207 Loop time of 1.07405 on 1 procs for 66 steps with 1632 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 = -7940.26712716134 -9347.85325208419 -9347.86196005517 Force two-norm initial, final = 1772.8892 0.33856023 Force max component initial, final = 270.13773 0.029365301 Final line search alpha, max atom move = 1 0.029365301 Iterations, force evaluations = 66 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 98.85 Neigh | 0.0042197 | 0.0042197 | 0.0042197 | 0.0 | 0.39 Comm | 0.0049416 | 0.0049416 | 0.0049416 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00315 | | | 0.29 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10222 ave 10222 max 10222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164694 ave 164694 max 164694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164694 Ave neighs/atom = 100.91544 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.95 | 7.95 | 7.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -9347.862 0 -9347.862 11751.207 22387.784 70 0 -9348.3124 0 -9348.3124 381.07862 22484.797 Loop time of 0.05076 on 1 procs for 4 steps with 1632 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 = -9347.86196005517 -9348.30431224459 -9348.31241022141 Force two-norm initial, final = 293.47587 11.18555 Force max component initial, final = 222.43889 10.418493 Final line search alpha, max atom move = 4.0914326e-05 0.00042626562 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049751 | 0.049751 | 0.049751 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021747 | 0.00021747 | 0.00021747 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007913 | | | 1.56 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824 ave 10824 max 10824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164372 ave 164372 max 164372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164372 Ave neighs/atom = 100.71814 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 = 9 25 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) = 7.581 | 7.581 | 7.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9348.3124 0 -9348.3124 381.07862 Loop time of 6.72e-07 on 1 procs for 0 steps with 1632 atoms 297.6% 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 | | 6.72e-07 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824 ave 10824 max 10824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164116 ave 164116 max 164116 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 = 164116 Ave neighs/atom = 100.56127 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) = 7.581 | 7.581 | 7.581 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 -9348.3124 -9348.3124 38.40759 108.89636 5.3759914 381.07862 381.07862 155.23229 744.75069 243.25288 2.5226249 560.32234 Loop time of 5.1e-07 on 1 procs for 0 steps with 1632 atoms 392.2% 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 | | 5.1e-07 | | |100.00 Nlocal: 1632 ave 1632 max 1632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824 ave 10824 max 10824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164116 ave 164116 max 164116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328232 ave 328232 max 328232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328232 Ave neighs/atom = 201.12255 Neighbor list builds = 0 Dangerous builds = 0 1632 -9348.31241022141 eV 2.52262486724018 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01