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 -52.153958 0.0000000) to (42.580651 52.153958 8.6320013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2496693 5.0007266 5.7546675 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -52.153958 0.0000000) to (42.580651 52.153958 8.6320013) create_atoms CPU = 0.002 seconds 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2496693 5.0007266 5.7546675 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -52.153958 0.0000000) to (42.580651 52.153958 8.6320013) create_atoms CPU = 0.002 seconds 1757 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 = 10 24 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 42 atoms, new total = 3472 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 = 10 24 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) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15265.552 0 -15265.552 8296.9186 66 0 -15356.712 0 -15356.712 -6827.8266 Loop time of 7.32954 on 1 procs for 66 steps with 3472 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 = -15265.5521126296 -15356.6976491498 -15356.7119927276 Force two-norm initial, final = 125.53350 0.44918671 Force max component initial, final = 22.829550 0.072393965 Final line search alpha, max atom move = 0.31983558 0.023154165 Iterations, force evaluations = 66 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2733 | 7.2733 | 7.2733 | 0.0 | 99.23 Neigh | 0.019705 | 0.019705 | 0.019705 | 0.0 | 0.27 Comm | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01885 | | | 0.26 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14216.0 ave 14216 max 14216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430867.0 ave 430867 max 430867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430867 Ave neighs/atom = 124.09764 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -15356.712 0 -15356.712 -6827.8266 38339.025 69 0 -15356.927 0 -15356.927 -1586.8171 38229.456 Loop time of 0.337944 on 1 procs for 3 steps with 3472 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 = -15356.7119927276 -15356.9253870798 -15356.927045671 Force two-norm initial, final = 207.25339 0.49080363 Force max component initial, final = 160.30319 0.086309823 Final line search alpha, max atom move = 9.9791385e-05 8.6129768e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33417 | 0.33417 | 0.33417 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059796 | 0.00059796 | 0.00059796 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003177 | | | 0.94 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14203.0 ave 14203 max 14203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430517.0 ave 430517 max 430517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430517 Ave neighs/atom = 123.99683 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 = 10 24 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) = 15.12 | 15.12 | 15.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15356.927 0 -15356.927 -1586.8171 Loop time of 2.245e-06 on 1 procs for 0 steps with 3472 atoms 178.2% 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 | | 2.245e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14206.0 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430718.0 ave 430718 max 430718 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 = 430718 Ave neighs/atom = 124.05472 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) = 15.12 | 15.12 | 15.12 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 -15356.927 -15356.927 42.502302 104.30792 8.6231989 -1586.8171 -1586.8171 -2.8667459 -4754.6656 -2.9189993 2.2435495 1564.4455 Loop time of 2.405e-06 on 1 procs for 0 steps with 3472 atoms 207.9% 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 | | 2.405e-06 | | |100.00 Nlocal: 3472.00 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14206.0 ave 14206 max 14206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 430718.0 ave 430718 max 430718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 861436.0 ave 861436 max 861436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 861436 Ave neighs/atom = 248.10945 Neighbor list builds = 0 Dangerous builds = 0 3472 -15356.927045671 eV 2.24354947557782 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08