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 -60.221658 0.0000000) to (30.109067 60.221658 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5369827 4.5369827 3.5239998 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -60.221658 0.0000000) to (30.109067 60.221658 3.5239998) create_atoms CPU = 0.003 seconds 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5369827 4.5369827 3.5239998 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -60.221658 0.0000000) to (30.109067 60.221658 3.5239998) create_atoms CPU = 0.002 seconds 586 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 12 atoms, new total = 1160 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 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) = 7.808 | 7.808 | 7.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5118.2191 0 -5118.2191 4131.1208 17 0 -5132.6251 0 -5132.6251 -3503.4713 Loop time of 1.43544 on 1 procs for 17 steps with 1160 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5118.21914846058 -5132.62037553009 -5132.62512845231 Force two-norm initial, final = 44.009337 0.22506216 Force max component initial, final = 14.025708 0.029945880 Final line search alpha, max atom move = 0.63729946 0.019084493 Iterations, force evaluations = 17 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4221 | 1.4221 | 1.4221 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083195 | 0.0083195 | 0.0083195 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004982 | | | 0.35 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11416.0 ave 11416 max 11416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143400.0 ave 143400 max 143400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143400 Ave neighs/atom = 123.62069 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.809 | 7.809 | 7.809 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -5132.6251 0 -5132.6251 -3503.4713 12779.559 19 0 -5132.6539 0 -5132.6539 -40.056124 12755.575 Loop time of 0.230543 on 1 procs for 2 steps with 1160 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 = -5132.62512845231 -5132.65361715235 -5132.65393164218 Force two-norm initial, final = 43.729923 2.0191923 Force max component initial, final = 34.835567 1.8716446 Final line search alpha, max atom move = 0.00035325079 0.00066115993 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22627 | 0.22627 | 0.22627 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003079 | | | 1.34 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11434.0 ave 11434 max 11434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143680.0 ave 143680 max 143680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143680 Ave neighs/atom = 123.86207 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 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) = 7.440 | 7.440 | 7.440 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5132.6539 0 -5132.6539 -40.056124 Loop time of 8.079e-06 on 1 procs for 0 steps with 1160 atoms 160.9% 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 | | 8.079e-06 | | |100.00 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11452.0 ave 11452 max 11452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143700.0 ave 143700 max 143700 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 = 143700 Ave neighs/atom = 123.87931 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) = 7.440 | 7.440 | 7.440 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 -5132.6539 -5132.6539 30.073173 120.44332 3.5215844 -40.056124 -40.056124 90.67367 -445.77065 234.92861 2.2701533 445.08032 Loop time of 8.6e-06 on 1 procs for 0 steps with 1160 atoms 267.4% 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 | | 8.6e-06 | | |100.00 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11452.0 ave 11452 max 11452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143700.0 ave 143700 max 143700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287400.0 ave 287400 max 287400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287400 Ave neighs/atom = 247.75862 Neighbor list builds = 0 Dangerous builds = 0 1160 -5132.65393164218 eV 2.27015326735218 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02