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 -63.825874 0.0000000) to (22.564608 63.825874 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0539193 5.4482494 4.9836883 Created 658 atoms using lattice units in orthogonal box = (0.0000000 -63.825874 0.0000000) to (22.564608 63.825874 4.9836883) create_atoms CPU = 0.006 seconds 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0539193 5.4482494 4.9836883 Created 658 atoms using lattice units in orthogonal box = (0.0000000 -63.825874 0.0000000) to (22.564608 63.825874 4.9836883) create_atoms CPU = 0.005 seconds 658 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 29 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 12 atoms, new total = 1304 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 29 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) = 7.920 | 7.920 | 7.920 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5744.615 0 -5744.615 9495.2835 36 0 -5779.1662 0 -5779.1662 -7608.728 Loop time of 3.48144 on 1 procs for 36 steps with 1304 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 = -5744.61497506634 -5779.16110732798 -5779.16618043047 Force two-norm initial, final = 74.851256 0.24309751 Force max component initial, final = 24.661987 0.019967387 Final line search alpha, max atom move = 1.0000000 0.019967387 Iterations, force evaluations = 36 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4371 | 3.4371 | 3.4371 | 0.0 | 98.73 Neigh | 0.016843 | 0.016843 | 0.016843 | 0.0 | 0.48 Comm | 0.015943 | 0.015943 | 0.015943 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01154 | | | 0.33 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10567.0 ave 10567 max 10567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162540.0 ave 162540 max 162540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162540 Ave neighs/atom = 124.64724 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.920 | 7.920 | 7.920 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -5779.1662 0 -5779.1662 -7608.728 14355.074 39 0 -5779.2506 0 -5779.2506 -3131.2861 14320.071 Loop time of 0.327043 on 1 procs for 3 steps with 1304 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 = -5779.16618043047 -5779.2482793644 -5779.25060150847 Force two-norm initial, final = 74.551070 0.27353734 Force max component initial, final = 71.215102 0.066864878 Final line search alpha, max atom move = 0.00013297301 8.8912237e-06 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32083 | 0.32083 | 0.32083 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015387 | 0.0015387 | 0.0015387 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004671 | | | 1.43 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10585.0 ave 10585 max 10585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162732.0 ave 162732 max 162732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162732 Ave neighs/atom = 124.79448 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 29 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) = 7.552 | 7.552 | 7.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5779.2506 0 -5779.2506 -3131.2861 Loop time of 6.184e-06 on 1 procs for 0 steps with 1304 atoms 194.0% 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 | | 6.184e-06 | | |100.00 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10585.0 ave 10585 max 10585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162776.0 ave 162776 max 162776 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 = 162776 Ave neighs/atom = 124.82822 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) = 7.552 | 7.552 | 7.552 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 -5779.2506 -5779.2506 22.56202 127.65175 4.9721067 -3131.2861 -3131.2861 -5.6282662 -9380.7663 -7.4636764 2.3235248 435.71484 Loop time of 6.695e-06 on 1 procs for 0 steps with 1304 atoms 343.5% 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 | | 6.695e-06 | | |100.00 Nlocal: 1304.00 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10585.0 ave 10585 max 10585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162776.0 ave 162776 max 162776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325552.0 ave 325552 max 325552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325552 Ave neighs/atom = 249.65644 Neighbor list builds = 0 Dangerous builds = 0 1304 -5779.25060150847 eV 2.32352479510158 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04