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 -63.431996 0.0000000) to (44.853194 63.431996 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0911745 5.8733329 4.9836883 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -63.431996 0.0000000) to (44.853194 63.431996 4.9836883) create_atoms CPU = 0.004 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0911745 5.8733329 4.9836883 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -63.431996 0.0000000) to (44.853194 63.431996 4.9836883) create_atoms CPU = 0.003 seconds 1298 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 = 11 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 8 atoms, new total = 2584 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 = 11 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) = 15.48 | 15.48 | 15.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9523.0098 0 -9523.0098 123050.4 46 0 -11445.175 0 -11445.175 -472.07152 Loop time of 3.94417 on 1 procs for 46 steps with 2584 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9523.00982773095 -11445.1644922492 -11445.174988208 Force two-norm initial, final = 2081.2302 0.36844036 Force max component initial, final = 400.96836 0.059505689 Final line search alpha, max atom move = 1.0000000 0.059505689 Iterations, force evaluations = 46 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8698 | 3.8698 | 3.8698 | 0.0 | 98.12 Neigh | 0.037828 | 0.037828 | 0.037828 | 0.0 | 0.96 Comm | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01592 | | | 0.40 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16925.0 ave 16925 max 16925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322078.0 ave 322078 max 322078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322078 Ave neighs/atom = 124.64319 Neighbor list builds = 2 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.48 | 15.48 | 15.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -11445.175 0 -11445.175 -472.07152 28358.458 48 0 -11445.191 0 -11445.191 -4.3770118 28351.244 Loop time of 0.247857 on 1 procs for 2 steps with 2584 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 = -11445.174988208 -11445.1896230871 -11445.1906998684 Force two-norm initial, final = 39.170089 0.40887484 Force max component initial, final = 26.872922 0.14435787 Final line search alpha, max atom move = 7.2996910e-05 1.0537678e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24413 | 0.24413 | 0.24413 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070555 | 0.00070555 | 0.00070555 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003026 | | | 1.22 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16898.0 ave 16898 max 16898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322328.0 ave 322328 max 322328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322328 Ave neighs/atom = 124.73994 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 = 11 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) = 14.36 | 14.36 | 14.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11445.191 0 -11445.191 -4.3770118 Loop time of 2.149e-06 on 1 procs for 0 steps with 2584 atoms 232.7% 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 | | 2.149e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16898.0 ave 16898 max 16898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322372.0 ave 322372 max 322372 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 = 322372 Ave neighs/atom = 124.75697 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) = 14.36 | 14.36 | 14.36 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 -11445.191 -11445.191 44.878427 126.80134 4.9820796 -4.3770118 -4.3770118 -1.2330914 -8.1538769 -3.7440671 2.3377702 1229.9989 Loop time of 2.726e-06 on 1 procs for 0 steps with 2584 atoms 293.5% 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 | | 2.726e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16898.0 ave 16898 max 16898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322372.0 ave 322372 max 322372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 644744.0 ave 644744 max 644744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 644744 Ave neighs/atom = 249.51393 Neighbor list builds = 0 Dangerous builds = 0 2584 -11445.1906998684 eV 2.33777019075504 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04