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 -76.189773 0) to (43.988186 76.189773 6.5817939) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9088608 6.0648575 6.5817939 Created 1608 atoms using lattice units in orthogonal box = (0 -76.189773 0) to (43.988186 76.189773 6.5817939) create_atoms CPU = 0.002 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9088608 6.0648575 6.5817939 Created 1610 atoms using lattice units in orthogonal box = (0 -76.189773 0) to (43.988186 76.189773 6.5817939) create_atoms CPU = 0.001 seconds 1610 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 = 10 35 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 2 atoms, new total = 3216 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 = 10 35 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) = 15.67 | 15.67 | 15.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17240.442 0 -17240.442 91015.165 106 0 -18435.676 0 -18435.676 10500.601 Loop time of 3.33091 on 1 procs for 106 steps with 3216 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17240.4423891578 -18435.6582533147 -18435.6764481944 Force two-norm initial, final = 1557.6977 0.52988907 Force max component initial, final = 421.31349 0.091182884 Final line search alpha, max atom move = 0.82354522 0.075093229 Iterations, force evaluations = 106 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2945 | 3.2945 | 3.2945 | 0.0 | 98.91 Neigh | 0.015546 | 0.015546 | 0.015546 | 0.0 | 0.47 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009298 | | | 0.28 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15214 ave 15214 max 15214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322024 ave 322024 max 322024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322024 Ave neighs/atom = 100.13184 Neighbor list builds = 2 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.67 | 15.67 | 15.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -18435.676 0 -18435.676 10500.601 44117.105 112 0 -18437.05 0 -18437.05 -21.688243 44292.948 Loop time of 0.150603 on 1 procs for 6 steps with 3216 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 = -18435.6764481944 -18437.0490645896 -18437.0498081727 Force two-norm initial, final = 637.39711 3.1124074 Force max component initial, final = 603.23658 2.5636441 Final line search alpha, max atom move = 7.0660652e-05 0.00018114876 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14794 | 0.14794 | 0.14794 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049146 | 0.00049146 | 0.00049146 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002172 | | | 1.44 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15215 ave 15215 max 15215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322078 ave 322078 max 322078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322078 Ave neighs/atom = 100.14863 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 = 10 35 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) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18437.05 0 -18437.05 -21.688243 Loop time of 5.31e-07 on 1 procs for 0 steps with 3216 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15206 ave 15206 max 15206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321724 ave 321724 max 321724 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 = 321724 Ave neighs/atom = 100.03856 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) = 14.55 | 14.55 | 14.55 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 -18437.05 -18437.05 43.992036 153.08779 6.5768809 -21.688243 -21.688243 -92.740944 -23.745455 51.421669 2.3872841 1212.464 Loop time of 9.02e-07 on 1 procs for 0 steps with 3216 atoms 554.3% 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 | | 9.02e-07 | | |100.00 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15206 ave 15206 max 15206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321724 ave 321724 max 321724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 643448 ave 643448 max 643448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 643448 Ave neighs/atom = 200.07711 Neighbor list builds = 0 Dangerous builds = 0 3216 -18437.0498081727 eV 2.38728410175723 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03