LAMMPS (23 Jun 2022) 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 23 Jun 2022 # Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005 Created orthogonal box = (0 -61.273167 0) to (30.636583 61.273167 3.8000005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2419885 4.2419885 3.8000005 Created 520 atoms using lattice units in orthogonal box = (0 -61.273167 0) to (30.636583 61.273167 3.8000005) create_atoms CPU = 0.000 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2419885 4.2419885 3.8000005 Created 522 atoms using lattice units in orthogonal box = (0 -61.273167 0) to (30.636583 61.273167 3.8000005) create_atoms CPU = 0.000 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 28 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 2 atoms, new total = 1040 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:187) 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 28 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) = 7.738 | 7.738 | 7.738 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5509.6335 0 -5509.6335 108661.34 56 0 -5959.7581 0 -5959.7581 11024.166 Loop time of 0.558289 on 1 procs for 56 steps with 1040 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5509.63350792978 -5959.75354635725 -5959.75811748884 Force two-norm initial, final = 949.1905 0.24035871 Force max component initial, final = 249.28357 0.044983955 Final line search alpha, max atom move = 1 0.044983955 Iterations, force evaluations = 56 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5501 | 0.5501 | 0.5501 | 0.0 | 98.53 Neigh | 0.0025622 | 0.0025622 | 0.0025622 | 0.0 | 0.46 Comm | 0.0038155 | 0.0038155 | 0.0038155 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001814 | | | 0.32 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10204 ave 10204 max 10204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104716 ave 104716 max 104716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104716 Ave neighs/atom = 100.68846 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.738 | 7.738 | 7.738 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -5959.7581 0 -5959.7581 11024.166 14266.725 61 0 -5960.0852 0 -5960.0852 -85.632632 14327.476 Loop time of 0.0384569 on 1 procs for 5 steps with 1040 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5959.75811748884 -5960.08337702608 -5960.08519812204 Force two-norm initial, final = 182.98468 2.3317738 Force max component initial, final = 153.38518 1.7921079 Final line search alpha, max atom move = 6.810431e-05 0.00012205027 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037413 | 0.037413 | 0.037413 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024565 | 0.00024565 | 0.00024565 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007978 | | | 2.07 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10216 ave 10216 max 10216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104560 ave 104560 max 104560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104560 Ave neighs/atom = 100.53846 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) 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 28 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) = 7.369 | 7.369 | 7.369 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5960.0852 0 -5960.0852 -85.632632 Loop time of 4.61e-07 on 1 procs for 0 steps with 1040 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10216 ave 10216 max 10216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104392 ave 104392 max 104392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104392 Ave neighs/atom = 100.37692 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.369 | 7.369 | 7.369 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 -5960.0852 -5960.0852 30.638243 123.06656 3.799844 -85.632632 -85.632632 -139.23232 82.729441 -200.39502 2.4021997 323.45607 Loop time of 4.51e-07 on 1 procs for 0 steps with 1040 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10216 ave 10216 max 10216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104392 ave 104392 max 104392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208784 ave 208784 max 208784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208784 Ave neighs/atom = 200.75385 Neighbor list builds = 0 Dangerous builds = 0 1040 -5960.08519812204 eV 2.40219973860577 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00