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 -65.360459 0.0000000) to (23.108412 65.360459 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9114542 6.0800427 4.9836883 Created 688 atoms using lattice units in orthogonal box = (0.0000000 -65.360459 0.0000000) to (23.108412 65.360459 4.9836883) create_atoms CPU = 0.003 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9114542 6.0800427 4.9836883 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -65.360459 0.0000000) to (23.108412 65.360459 4.9836883) create_atoms CPU = 0.002 seconds 690 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 = 6 30 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 6 atoms, new total = 1372 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 = 6 30 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) = 7.956 | 7.956 | 7.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5648.4628 0 -5648.4628 71140.624 63 0 -6080.9482 0 -6080.9482 -1321.233 Loop time of 3.37179 on 1 procs for 63 steps with 1372 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5648.46277887011 -6080.94220781847 -6080.94816586396 Force two-norm initial, final = 873.52858 0.27208261 Force max component initial, final = 292.54260 0.071328244 Final line search alpha, max atom move = 1.0000000 0.071328244 Iterations, force evaluations = 63 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3335 | 3.3335 | 3.3335 | 0.0 | 98.86 Neigh | 0.0097397 | 0.0097397 | 0.0097397 | 0.0 | 0.29 Comm | 0.017248 | 0.017248 | 0.017248 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01135 | | | 0.34 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11675.0 ave 11675 max 11675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171352.0 ave 171352 max 171352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171352 Ave neighs/atom = 124.89213 Neighbor list builds = 1 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.956 | 7.956 | 7.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -6080.9482 0 -6080.9482 -1321.233 15054.49 65 0 -6080.9584 0 -6080.9584 -4.6792233 15043.733 Loop time of 0.143333 on 1 procs for 2 steps with 1372 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 = -6080.94816586396 -6080.95707128859 -6080.95837602718 Force two-norm initial, final = 27.195456 0.35135329 Force max component initial, final = 25.945952 0.19340790 Final line search alpha, max atom move = 0.00017172858 3.3213665e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14061 | 0.14061 | 0.14061 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005515 | 0.0005515 | 0.0005515 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00217 | | | 1.51 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11696.0 ave 11696 max 11696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170996.0 ave 170996 max 170996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170996 Ave neighs/atom = 124.63265 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 = 6 30 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) = 7.588 | 7.588 | 7.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6080.9584 0 -6080.9584 -4.6792233 Loop time of 2.894e-06 on 1 procs for 0 steps with 1372 atoms 138.2% 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 | | 2.894e-06 | | |100.00 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11696.0 ave 11696 max 11696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171038.0 ave 171038 max 171038 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 = 171038 Ave neighs/atom = 124.66327 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) = 7.588 | 7.588 | 7.588 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 -6080.9584 -6080.9584 23.110354 130.61622 4.9837001 -4.6792233 -4.6792233 -20.599917 -3.5013761 10.063623 2.3188082 354.98042 Loop time of 3.077e-06 on 1 procs for 0 steps with 1372 atoms 260.0% 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 | | 3.077e-06 | | |100.00 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11696.0 ave 11696 max 11696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171038.0 ave 171038 max 171038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342076.0 ave 342076 max 342076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342076 Ave neighs/atom = 249.32653 Neighbor list builds = 0 Dangerous builds = 0 1372 -6080.95837602718 eV 2.31880815207112 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04