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 -57.261743 0.0000000) to (20.243837 57.261743 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5210466 4.3377439 4.9836883 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.261743 0.0000000) to (20.243837 57.261743 4.9836883) create_atoms CPU = 0.003 seconds 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5210466 4.3377439 4.9836883 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.261743 0.0000000) to (20.243837 57.261743 4.9836883) create_atoms CPU = 0.002 seconds 530 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 26 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 = 1056 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 26 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) = 7.817 | 7.817 | 7.817 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4575.9887 0 -4575.9887 61544.375 47 0 -4674.8176 0 -4674.8176 6572.7949 Loop time of 4.21624 on 1 procs for 47 steps with 1056 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 = -4575.98870813028 -4674.81364299417 -4674.81764105148 Force two-norm initial, final = 159.36960 0.22749224 Force max component initial, final = 40.778142 0.035884688 Final line search alpha, max atom move = 1.0000000 0.035884688 Iterations, force evaluations = 47 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1667 | 4.1667 | 4.1667 | 0.0 | 98.82 Neigh | 0.015547 | 0.015547 | 0.015547 | 0.0 | 0.37 Comm | 0.020811 | 0.020811 | 0.020811 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01322 | | | 0.31 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9824.00 ave 9824 max 9824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131858.0 ave 131858 max 131858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131858 Ave neighs/atom = 124.86553 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.817 | 7.817 | 7.817 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -4674.8176 0 -4674.8176 6572.7949 11554.157 50 0 -4674.8872 0 -4674.8872 1025.7215 11588.431 Loop time of 0.317225 on 1 procs for 3 steps with 1056 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 = -4674.81764105147 -4674.8870001107 -4674.88722309835 Force two-norm initial, final = 63.955563 0.23126769 Force max component initial, final = 53.038417 0.036681926 Final line search alpha, max atom move = 0.00041840088 1.5347750e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31112 | 0.31112 | 0.31112 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004743 | | | 1.50 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9815.00 ave 9815 max 9815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131736.0 ave 131736 max 131736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131736 Ave neighs/atom = 124.75000 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 26 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) = 7.449 | 7.449 | 7.449 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4674.8872 0 -4674.8872 1025.7215 Loop time of 8.189e-06 on 1 procs for 0 steps with 1056 atoms 146.5% 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 | | 8.189e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9815.00 ave 9815 max 9815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131674.0 ave 131674 max 131674 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 = 131674 Ave neighs/atom = 124.69129 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) = 7.449 | 7.449 | 7.449 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 -4674.8872 -4674.8872 20.283179 114.52349 4.9887767 1025.7215 1025.7215 -2.3234251 3079.3952 0.092738064 2.3321934 332.77157 Loop time of 7.036e-06 on 1 procs for 0 steps with 1056 atoms 270.0% 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 | | 7.036e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9815.00 ave 9815 max 9815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131674.0 ave 131674 max 131674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263348.0 ave 263348 max 263348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263348 Ave neighs/atom = 249.38258 Neighbor list builds = 0 Dangerous builds = 0 1056 -4674.88722309835 eV 2.33219343186834 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05