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 -44.962212 0) to (55.067239 44.962212 9.3080622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2933987 5.7808558 6.2053748 Created 1668 atoms using lattice units in orthogonal box = (0 -44.962212 0) to (55.067239 44.962212 9.3080622) create_atoms CPU = 0.001 seconds 1668 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2933987 5.7808558 6.2053748 Created 1692 atoms using lattice units in orthogonal box = (0 -44.962212 0) to (55.067239 44.962212 9.3080622) create_atoms CPU = 0.001 seconds 1692 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 = 13 21 3 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 = 3360 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 = 13 21 3 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) = 9.262 | 9.262 | 9.262 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17271.194 0 -17271.194 152215.92 183 0 -19233.544 0 -19233.544 15986.778 Loop time of 5.43075 on 1 procs for 183 steps with 3360 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 = -17271.1935560129 -19233.5245562915 -19233.543535743 Force two-norm initial, final = 2032.3898 0.48578113 Force max component initial, final = 631.82008 0.05487406 Final line search alpha, max atom move = 1 0.05487406 Iterations, force evaluations = 183 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3278 | 5.3278 | 5.3278 | 0.0 | 98.10 Neigh | 0.071708 | 0.071708 | 0.071708 | 0.0 | 1.32 Comm | 0.015153 | 0.015153 | 0.015153 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01613 | | | 0.30 Nlocal: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12096 ave 12096 max 12096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338004 ave 338004 max 338004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338004 Ave neighs/atom = 100.59643 Neighbor list builds = 9 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 : 183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.262 | 9.262 | 9.262 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183 0 -19233.544 0 -19233.544 15986.778 46092.497 191 0 -19236.948 0 -19236.948 63.250977 46375.075 Loop time of 0.173048 on 1 procs for 8 steps with 3360 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19233.5435357431 -19236.9334462378 -19236.9475693513 Force two-norm initial, final = 999.98536 3.4546995 Force max component initial, final = 948.60768 2.2260495 Final line search alpha, max atom move = 2.5013171e-05 5.5680559e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17056 | 0.17056 | 0.17056 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040961 | 0.00040961 | 0.00040961 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002081 | | | 1.20 Nlocal: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12102 ave 12102 max 12102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 337669 ave 337669 max 337669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337669 Ave neighs/atom = 100.49673 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 = 13 21 3 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) = 8.893 | 8.893 | 8.893 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19236.948 0 -19236.948 63.250977 Loop time of 1.062e-06 on 1 procs for 0 steps with 3360 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12102 ave 12102 max 12102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335951 ave 335951 max 335951 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 = 335951 Ave neighs/atom = 99.985417 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) = 8.893 | 8.893 | 8.893 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 -19236.948 -19236.948 55.068612 90.594106 9.2956669 63.250977 63.250977 76.907977 59.117296 53.72766 2.5066416 1785.1196 Loop time of 1.342e-06 on 1 procs for 0 steps with 3360 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 | | 1.342e-06 | | |100.00 Nlocal: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12102 ave 12102 max 12102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335951 ave 335951 max 335951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671902 ave 671902 max 671902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671902 Ave neighs/atom = 199.97083 Neighbor list builds = 0 Dangerous builds = 0 3360 -19236.9475693513 eV 2.50664160826365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05