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 -40.491199 0.0000000) to (28.629109 40.491199 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0728414 5.5210466 4.9836883 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -40.491199 0.0000000) to (28.629109 40.491199 4.9836883) create_atoms CPU = 0.004 seconds 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0728414 5.5210466 4.9836883 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -40.491199 0.0000000) to (28.629109 40.491199 4.9836883) create_atoms CPU = 0.003 seconds 532 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 19 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 16 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 = 7 19 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) = 7.760 | 7.760 | 7.760 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4539.643 0 -4539.643 49706.431 46 0 -4638.561 0 -4638.561 -7758.9542 Loop time of 3.48841 on 1 procs for 46 steps with 1048 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 = -4539.64304029673 -4638.55686015178 -4638.56102528114 Force two-norm initial, final = 182.01346 0.21050848 Force max component initial, final = 43.857941 0.019256071 Final line search alpha, max atom move = 1.0000000 0.019256071 Iterations, force evaluations = 46 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4452 | 3.4452 | 3.4452 | 0.0 | 98.76 Neigh | 0.0153 | 0.0153 | 0.0153 | 0.0 | 0.44 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01217 | | | 0.35 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8267.00 ave 8267 max 8267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131112.0 ave 131112 max 131112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131112 Ave neighs/atom = 125.10687 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.760 | 7.760 | 7.760 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -4638.561 0 -4638.561 -7758.9542 11554.452 50 0 -4638.6576 0 -4638.6576 -4053.601 11530.959 Loop time of 0.292477 on 1 procs for 4 steps with 1048 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 = -4638.56102528114 -4638.6573757015 -4638.65758192038 Force two-norm initial, final = 65.122104 0.24341101 Force max component initial, final = 65.028636 0.024663158 Final line search alpha, max atom move = 0.00029731411 7.3327048e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28753 | 0.28753 | 0.28753 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003686 | | | 1.26 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258.00 ave 8258 max 8258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131376.0 ave 131376 max 131376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131376 Ave neighs/atom = 125.35878 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 19 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) = 7.392 | 7.392 | 7.392 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4638.6576 0 -4638.6576 -4053.601 Loop time of 6.215e-06 on 1 procs for 0 steps with 1048 atoms 177.0% 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 | | 6.215e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258.00 ave 8258 max 8258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131448.0 ave 131448 max 131448 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 = 131448 Ave neighs/atom = 125.42748 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) = 7.392 | 7.392 | 7.392 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 -4638.6576 -4638.6576 28.654183 80.982398 4.9692033 -4053.601 -4053.601 -3.1694207 -12154.859 -2.7747204 2.3314199 617.0014 Loop time of 6.866e-06 on 1 procs for 0 steps with 1048 atoms 291.3% 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 | | 6.866e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258.00 ave 8258 max 8258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131448.0 ave 131448 max 131448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262896.0 ave 262896 max 262896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262896 Ave neighs/atom = 250.85496 Neighbor list builds = 0 Dangerous builds = 0 1048 -4638.65758192038 eV 2.3314198658598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04