LAMMPS (23 Jun 2022) 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 23 Jun 2022 # Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005 Created orthogonal box = (0 -70.479509 0) to (24.918269 70.479509 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.374441 6.5562334 5.3740122 Created 688 atoms using lattice units in orthogonal box = (0 -70.479509 0) to (24.918269 70.479509 5.3740122) create_atoms CPU = 0.001 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.374441 6.5562334 5.3740122 Created 690 atoms using lattice units in orthogonal box = (0 -70.479509 0) to (24.918269 70.479509 5.3740122) create_atoms CPU = 0.001 seconds 690 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 = 6 32 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 6 atoms, new total = 1372 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:187) 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 = 6 32 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) = 7.914 | 7.914 | 7.914 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7435.3819 0 -7435.3819 72337.536 56 0 -7871.9444 0 -7871.9444 -1693.4864 Loop time of 0.618248 on 1 procs for 56 steps with 1372 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7435.3819142718 -7871.93779617342 -7871.94435873137 Force two-norm initial, final = 949.55004 0.31623366 Force max component initial, final = 324.08661 0.050240184 Final line search alpha, max atom move = 1 0.050240184 Iterations, force evaluations = 56 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60237 | 0.60237 | 0.60237 | 0.0 | 97.43 Neigh | 0.010199 | 0.010199 | 0.010199 | 0.0 | 1.65 Comm | 0.0034574 | 0.0034574 | 0.0034574 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00222 | | | 0.36 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9875 ave 9875 max 9875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137682 ave 137682 max 137682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137682 Ave neighs/atom = 100.35131 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.914 | 7.914 | 7.914 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -7871.9444 0 -7871.9444 -1693.4864 18875.975 58 0 -7871.9533 0 -7871.9533 -7.139612 18863.835 Loop time of 0.0354874 on 1 procs for 2 steps with 1372 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 = -7871.94435873137 -7871.95264476432 -7871.95328981076 Force two-norm initial, final = 37.576487 0.37275959 Force max component initial, final = 31.970588 0.17676303 Final line search alpha, max atom move = 0.00018068075 3.1937678e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034779 | 0.034779 | 0.034779 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016602 | 0.00016602 | 0.00016602 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005423 | | | 1.53 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9893 ave 9893 max 9893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137674 ave 137674 max 137674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137674 Ave neighs/atom = 100.34548 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) 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 = 6 32 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) = 7.545 | 7.545 | 7.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7871.9533 0 -7871.9533 -7.139612 Loop time of 5.61e-07 on 1 procs for 0 steps with 1372 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9902 ave 9902 max 9902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137698 ave 137698 max 137698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137698 Ave neighs/atom = 100.36297 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.545 | 7.545 | 7.545 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 -7871.9533 -7871.9533 24.916672 140.89012 5.3735266 -7.139612 -7.139612 -15.012188 -5.9203928 -0.48625567 2.5220452 402.15506 Loop time of 4.81e-07 on 1 procs for 0 steps with 1372 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9902 ave 9902 max 9902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137698 ave 137698 max 137698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275396 ave 275396 max 275396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275396 Ave neighs/atom = 200.72595 Neighbor list builds = 0 Dangerous builds = 0 1372 -7871.95328981076 eV 2.52204524598698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00