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 (11.687785 57.261743 8.6320013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3126295 5.2052926 5.7546675 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.261743 0.0000000) to (11.687785 57.261743 8.6320013) create_atoms CPU = 0.001 seconds 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3126295 5.2052926 5.7546675 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.261743 0.0000000) to (11.687785 57.261743 8.6320013) create_atoms CPU = 0.001 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 = 3 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 12 atoms, new total = 1048 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 = 3 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) = 7.990 | 7.990 | 7.990 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4611.2225 0 -4611.2225 10207.194 51 0 -4637.8056 0 -4637.8056 -5651.7051 Loop time of 1.72983 on 1 procs for 51 steps with 1048 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4611.22246064835 -4637.80153847902 -4637.80562341138 Force two-norm initial, final = 70.201831 0.23618771 Force max component initial, final = 22.924000 0.036728904 Final line search alpha, max atom move = 1.0000000 0.036728904 Iterations, force evaluations = 51 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7177 | 1.7177 | 1.7177 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072837 | 0.0072837 | 0.0072837 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004826 | | | 0.28 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8420.00 ave 8420 max 8420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129552.0 ave 129552 max 129552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129552 Ave neighs/atom = 123.61832 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.990 | 7.990 | 7.990 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4637.8056 0 -4637.8056 -5651.7051 11554.157 53 0 -4637.8531 0 -4637.8531 -1092.4182 11525.493 Loop time of 0.0696595 on 1 procs for 2 steps with 1048 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 = -4637.80562341138 -4637.84952260743 -4637.85305848209 Force two-norm initial, final = 53.854888 3.0346349 Force max component initial, final = 41.570047 2.7197152 Final line search alpha, max atom move = 7.7627504e-05 0.00021112470 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.068563 | 0.068563 | 0.068563 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022473 | 0.00022473 | 0.00022473 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008718 | | | 1.25 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078.00 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130098.0 ave 130098 max 130098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130098 Ave neighs/atom = 124.13931 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 = 3 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) = 7.619 | 7.619 | 7.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4637.8531 0 -4637.8531 -1092.4182 Loop time of 1.886e-06 on 1 procs for 0 steps with 1048 atoms 159.1% 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 | | 1.886e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078.00 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130166.0 ave 130166 max 130166 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 = 130166 Ave neighs/atom = 124.20420 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) = 7.619 | 7.619 | 7.619 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 -4637.8531 -4637.8531 11.670891 114.52349 8.6230507 -1092.4182 -1092.4182 -183.90416 -3471.0301 377.67978 2.2261304 405.00584 Loop time of 2.117e-06 on 1 procs for 0 steps with 1048 atoms 188.9% 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 | | 2.117e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078.00 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130166.0 ave 130166 max 130166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260332.0 ave 260332 max 260332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260332 Ave neighs/atom = 248.40840 Neighbor list builds = 0 Dangerous builds = 0 1048 -4637.85305848209 eV 2.22613041233721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02