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 -67.418085 0.0000000) to (38.923850 67.418085 6.1037466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7428631 5.1576677 6.1037466 Created 1463 atoms using lattice units in orthogonal box = (0.0000000 -67.418085 0.0000000) to (38.923850 67.418085 6.1037466) create_atoms CPU = 0.003 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7428631 5.1576677 6.1037466 Created 1465 atoms using lattice units in orthogonal box = (0.0000000 -67.418085 0.0000000) to (38.923850 67.418085 6.1037466) create_atoms CPU = 0.002 seconds 1465 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 31 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 5 atoms, new total = 2923 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 = 9 31 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) = 15.63 | 15.63 | 15.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12166.398 0 -12166.398 76889.111 151 0 -12940.616 0 -12940.616 3367.5359 Loop time of 16.0367 on 1 procs for 151 steps with 2923 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12166.3979456656 -12940.6035160859 -12940.615850858 Force two-norm initial, final = 1076.3579 0.41989032 Force max component initial, final = 225.65201 0.11793773 Final line search alpha, max atom move = 0.40770367 0.048083646 Iterations, force evaluations = 151 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.83 | 15.83 | 15.83 | 0.0 | 98.71 Neigh | 0.091679 | 0.091679 | 0.091679 | 0.0 | 0.57 Comm | 0.065449 | 0.065449 | 0.065449 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0493 | | | 0.31 Nlocal: 2923.00 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16293.0 ave 16293 max 16293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364534.0 ave 364534 max 364534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364534 Ave neighs/atom = 124.71228 Neighbor list builds = 5 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.63 | 15.63 | 15.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -12940.616 0 -12940.616 3367.5359 32034.555 153 0 -12940.693 0 -12940.693 1.0853054 32092.868 Loop time of 0.292828 on 1 procs for 2 steps with 2923 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 = -12940.615850858 -12940.6869092698 -12940.6928893253 Force two-norm initial, final = 122.18359 1.0034439 Force max component initial, final = 95.383588 0.75863083 Final line search alpha, max atom move = 6.1265707e-05 4.6478054e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28899 | 0.28899 | 0.28899 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071013 | 0.00071013 | 0.00071013 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003125 | | | 1.07 Nlocal: 2923.00 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16305.0 ave 16305 max 16305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364253.0 ave 364253 max 364253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364253 Ave neighs/atom = 124.61615 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 = 9 31 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) = 14.51 | 14.51 | 14.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12940.693 0 -12940.693 1.0853054 Loop time of 2.24e-06 on 1 procs for 0 steps with 2923 atoms 223.2% 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 | | 2.24e-06 | | |100.00 Nlocal: 2923.00 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16305.0 ave 16305 max 16305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364074.0 ave 364074 max 364074 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 = 364074 Ave neighs/atom = 124.55491 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) = 14.51 | 14.51 | 14.51 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 -12940.693 -12940.693 38.926079 135.00816 6.1067176 1.0853054 1.0853054 -20.387124 -14.248623 37.891663 2.2411551 889.64897 Loop time of 2.667e-06 on 1 procs for 0 steps with 2923 atoms 337.5% 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 | | 2.667e-06 | | |100.00 Nlocal: 2923.00 ave 2923 max 2923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16305.0 ave 16305 max 16305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364074.0 ave 364074 max 364074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 728148.0 ave 728148 max 728148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728148 Ave neighs/atom = 249.10982 Neighbor list builds = 0 Dangerous builds = 0 2923 -12940.6928893253 eV 2.24115512062539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16