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 -60.632708 0.0000000) to (30.314592 60.632708 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9158798 4.9158798 3.5239998 Created 593 atoms using lattice units in orthogonal box = (0.0000000 -60.632708 0.0000000) to (30.314592 60.632708 3.5239998) create_atoms CPU = 0.003 seconds 593 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9158798 4.9158798 3.5239998 Created 593 atoms using lattice units in orthogonal box = (0.0000000 -60.632708 0.0000000) to (30.314592 60.632708 3.5239998) create_atoms CPU = 0.002 seconds 593 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 = 7 28 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 6 atoms, new total = 1180 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 = 7 28 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) = 7.830 | 7.830 | 7.830 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5179.2339 0 -5179.2339 21329.62 62 0 -5225.1488 0 -5225.1488 325.25384 Loop time of 5.05082 on 1 procs for 62 steps with 1180 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5179.23388289183 -5225.14400055207 -5225.14875735025 Force two-norm initial, final = 70.656584 0.22551396 Force max component initial, final = 23.281667 0.040813057 Final line search alpha, max atom move = 1.0000000 0.040813057 Iterations, force evaluations = 62 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.984 | 4.984 | 4.984 | 0.0 | 98.68 Neigh | 0.017982 | 0.017982 | 0.017982 | 0.0 | 0.36 Comm | 0.030832 | 0.030832 | 0.030832 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01802 | | | 0.36 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12759.0 ave 12759 max 12759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147148.0 ave 147148 max 147148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147148 Ave neighs/atom = 124.70169 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.833 | 7.833 | 7.833 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -5225.1488 0 -5225.1488 325.25384 12954.617 64 0 -5225.1568 0 -5225.1568 382.20889 12954.11 Loop time of 0.239357 on 1 procs for 2 steps with 1180 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 = -5225.14875735026 -5225.15553545156 -5225.15682423721 Force two-norm initial, final = 14.150033 0.22946450 Force max component initial, final = 12.431601 0.036329974 Final line search alpha, max atom move = 0.00010301969 3.7427027e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23456 | 0.23456 | 0.23456 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013517 | 0.0013517 | 0.0013517 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003449 | | | 1.44 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12716.0 ave 12716 max 12716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146920.0 ave 146920 max 146920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146920 Ave neighs/atom = 124.50847 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 = 7 28 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) = 7.464 | 7.464 | 7.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5225.1568 0 -5225.1568 382.20889 Loop time of 6.144e-06 on 1 procs for 0 steps with 1180 atoms 195.3% 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 | | 6.144e-06 | | |100.00 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12716.0 ave 12716 max 12716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146917.0 ave 146917 max 146917 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 = 146917 Ave neighs/atom = 124.50593 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) = 7.464 | 7.464 | 7.464 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 -5225.1568 -5225.1568 30.288762 121.26542 3.526867 382.20889 382.20889 -2.2552832 1151.0683 -2.1864044 2.2524565 293.61184 Loop time of 6.926e-06 on 1 procs for 0 steps with 1180 atoms 303.2% 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 | | 6.926e-06 | | |100.00 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12716.0 ave 12716 max 12716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146917.0 ave 146917 max 146917 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293834.0 ave 293834 max 293834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293834 Ave neighs/atom = 249.01186 Neighbor list builds = 0 Dangerous builds = 0 1180 -5225.15682423721 eV 2.25245650530788 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06