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 -56.826313 0.0000000) to (28.411394 56.826313 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9338854 3.9338854 3.5239998 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -56.826313 0.0000000) to (28.411394 56.826313 3.5239998) create_atoms CPU = 0.002 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9338854 3.9338854 3.5239998 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -56.826313 0.0000000) to (28.411394 56.826313 3.5239998) create_atoms CPU = 0.001 seconds 522 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 26 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 8 atoms, new total = 1036 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 26 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) = 7.758 | 7.758 | 7.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4549.1506 0 -4549.1506 20577.233 21 0 -4586.1723 0 -4586.1723 -265.01818 Loop time of 1.74139 on 1 procs for 21 steps with 1036 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 = -4549.15056152419 -4586.1681531622 -4586.1722792198 Force two-norm initial, final = 58.590439 0.20730414 Force max component initial, final = 16.948778 0.024144365 Final line search alpha, max atom move = 0.92371603 0.022302537 Iterations, force evaluations = 21 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7266 | 1.7266 | 1.7266 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093281 | 0.0093281 | 0.0093281 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005502 | | | 0.32 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10598.0 ave 10598 max 10598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128480.0 ave 128480 max 128480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128480 Ave neighs/atom = 124.01544 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.758 | 7.758 | 7.758 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -4586.1723 0 -4586.1723 -265.01818 11379.099 22 0 -4586.1732 0 -4586.1732 -735.56511 11381.965 Loop time of 0.157915 on 1 procs for 1 steps with 1036 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 = -4586.17227921981 -4586.17227921981 -4586.1732189189 Force two-norm initial, final = 4.7954393 3.3615484 Force max component initial, final = 4.5569713 3.1872920 Final line search alpha, max atom move = 0.00021944400 0.00069943211 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15562 | 0.15562 | 0.15562 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066688 | 0.00066688 | 0.00066688 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001632 | | | 1.03 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10598.0 ave 10598 max 10598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129376.0 ave 129376 max 129376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129376 Ave neighs/atom = 124.88031 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 26 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) = 7.390 | 7.390 | 7.390 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4586.1732 0 -4586.1732 -735.56511 Loop time of 7.708e-06 on 1 procs for 0 steps with 1036 atoms 155.7% 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 | | 7.708e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10598.0 ave 10598 max 10598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129362.0 ave 129362 max 129362 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 = 129362 Ave neighs/atom = 124.86680 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) = 7.390 | 7.390 | 7.390 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 -4586.1732 -4586.1732 28.407957 113.65263 3.5253136 -735.56511 -735.56511 -448.60327 -1610.5908 -147.50126 2.3144692 197.40007 Loop time of 9.161e-06 on 1 procs for 0 steps with 1036 atoms 251.1% 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 | | 9.161e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10598.0 ave 10598 max 10598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129362.0 ave 129362 max 129362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258724.0 ave 258724 max 258724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258724 Ave neighs/atom = 249.73359 Neighbor list builds = 0 Dangerous builds = 0 1036 -4586.1732189189 eV 2.31446920914724 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02