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 -40.793247 0.0000000) to (28.845181 40.793247 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5968262 6.0885443 4.9836883 Created 536 atoms using lattice units in orthogonal box = (0.0000000 -40.793247 0.0000000) to (28.845181 40.793247 4.9836883) create_atoms CPU = 0.001 seconds 536 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5968262 6.0885443 4.9836883 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -40.793247 0.0000000) to (28.845181 40.793247 4.9836883) create_atoms CPU = 0.001 seconds 538 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 19 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 4 atoms, new total = 1070 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 19 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) = 7.762 | 7.762 | 7.762 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4160.9092 0 -4160.9092 126001.58 67 0 -4739.4982 0 -4739.4982 1322.822 Loop time of 2.56145 on 1 procs for 67 steps with 1070 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 = -4160.90915075734 -4739.49399213538 -4739.4982234699 Force two-norm initial, final = 1013.4582 0.22903786 Force max component initial, final = 311.94955 0.057239226 Final line search alpha, max atom move = 1.0000000 0.057239226 Iterations, force evaluations = 67 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5359 | 2.5359 | 2.5359 | 0.0 | 99.00 Neigh | 0.0065795 | 0.0065795 | 0.0065795 | 0.0 | 0.26 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007911 | | | 0.31 Nlocal: 1070.00 ave 1070 max 1070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8382.00 ave 8382 max 8382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134702.0 ave 134702 max 134702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134702 Ave neighs/atom = 125.88972 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.762 | 7.762 | 7.762 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -4739.4982 0 -4739.4982 1322.822 11728.498 71 0 -4739.6283 0 -4739.6283 -94.48228 11737.328 Loop time of 0.141864 on 1 procs for 4 steps with 1070 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 = -4739.49822346991 -4739.62788384409 -4739.62831457678 Force two-norm initial, final = 67.913220 1.2557123 Force max component initial, final = 59.039165 0.87287405 Final line search alpha, max atom move = 0.00035687163 0.00031150399 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13899 | 0.13899 | 0.13899 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002363 | | | 1.67 Nlocal: 1070.00 ave 1070 max 1070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8380.00 ave 8380 max 8380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134284.0 ave 134284 max 134284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134284 Ave neighs/atom = 125.49907 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 19 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) = 7.394 | 7.394 | 7.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4739.6283 0 -4739.6283 -94.48228 Loop time of 2.521e-06 on 1 procs for 0 steps with 1070 atoms 158.7% 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 | | 2.521e-06 | | |100.00 Nlocal: 1070.00 ave 1070 max 1070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8371.00 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134170.0 ave 134170 max 134170 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 = 134170 Ave neighs/atom = 125.39252 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) = 7.394 | 7.394 | 7.394 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 -4739.6283 -4739.6283 28.773664 81.829647 4.98498 -94.48228 -94.48228 -118.85421 -82.588911 -82.003718 2.3057909 500.57686 Loop time of 4.459e-06 on 1 procs for 0 steps with 1070 atoms 246.7% 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 | | 4.459e-06 | | |100.00 Nlocal: 1070.00 ave 1070 max 1070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8371.00 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134170.0 ave 134170 max 134170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268340.0 ave 268340 max 268340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268340 Ave neighs/atom = 250.78505 Neighbor list builds = 0 Dangerous builds = 0 1070 -4739.62831457678 eV 2.30579087991745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03