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 -41.100070 0.0000000) to (20.548273 41.100070 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8348878 4.8348878 3.5239998 Created 274 atoms using lattice units in orthogonal box = (0.0000000 -41.100070 0.0000000) to (20.548273 41.100070 3.5239998) create_atoms CPU = 0.002 seconds 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8348878 4.8348878 3.5239998 Created 274 atoms using lattice units in orthogonal box = (0.0000000 -41.100070 0.0000000) to (20.548273 41.100070 3.5239998) create_atoms CPU = 0.001 seconds 274 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 = 5 19 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 = 540 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 = 5 19 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) = 7.172 | 7.172 | 7.172 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2358.2512 0 -2358.2512 26196.409 41 0 -2386.7044 0 -2386.7044 -2035.4064 Loop time of 1.3499 on 1 procs for 41 steps with 540 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 = -2358.25123943685 -2386.70216261135 -2386.70444285161 Force two-norm initial, final = 42.838655 0.16316523 Force max component initial, final = 15.973812 0.029370083 Final line search alpha, max atom move = 1.0000000 0.029370083 Iterations, force evaluations = 41 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 98.12 Neigh | 0.0083682 | 0.0083682 | 0.0083682 | 0.0 | 0.62 Comm | 0.010534 | 0.010534 | 0.010534 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006495 | | | 0.48 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7408.00 ave 7408 max 7408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67204.0 ave 67204 max 67204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67204 Ave neighs/atom = 124.45185 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.172 | 7.172 | 7.172 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -2386.7044 0 -2386.7044 -2035.4064 5952.2856 43 0 -2386.7124 0 -2386.7124 -112.87734 5946.0199 Loop time of 0.110016 on 1 procs for 2 steps with 540 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2386.7044428516 -2386.71133048316 -2386.71241021022 Force two-norm initial, final = 14.347468 0.16850796 Force max component initial, final = 13.449363 0.028967577 Final line search alpha, max atom move = 0.00034383515 9.9600711e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10728 | 0.10728 | 0.10728 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007613 | 0.0007613 | 0.0007613 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001978 | | | 1.80 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7401.00 ave 7401 max 7401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67108.0 ave 67108 max 67108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67108 Ave neighs/atom = 124.27407 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 = 5 19 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) = 6.803 | 6.803 | 6.803 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2386.7124 0 -2386.7124 -112.87734 Loop time of 6.625e-06 on 1 procs for 0 steps with 540 atoms 181.1% 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 | | 6.625e-06 | | |100.00 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415.00 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67134.0 ave 67134 max 67134 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 = 67134 Ave neighs/atom = 124.32222 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) = 6.803 | 6.803 | 6.803 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 -2386.7124 -2386.7124 20.5224 82.20014 3.5247283 -112.87734 -112.87734 3.3013648 -342.62293 0.68954781 2.2619129 261.34876 Loop time of 6.816e-06 on 1 procs for 0 steps with 540 atoms 293.4% 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 | | 6.816e-06 | | |100.00 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415.00 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67134.0 ave 67134 max 67134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134268.0 ave 134268 max 134268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134268 Ave neighs/atom = 248.64444 Neighbor list builds = 0 Dangerous builds = 0 540 -2386.71241021022 eV 2.26191287850587 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01