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 -42.992098 0) to (18.616124 42.992098 6.5817939) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2053748 5.3740122 6.5817939 Created 384 atoms using lattice units in orthogonal box = (0 -42.992098 0) to (18.616124 42.992098 6.5817939) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2053748 5.3740122 6.5817939 Created 396 atoms using lattice units in orthogonal box = (0 -42.992098 0) to (18.616124 42.992098 6.5817939) create_atoms CPU = 0.000 seconds 396 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 20 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 8 atoms, new total = 772 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 = 5 20 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) = 7.275 | 7.275 | 7.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3797.8064 0 -3797.8064 222076.15 59 0 -4412.422 0 -4412.422 35274.082 Loop time of 0.457422 on 1 procs for 59 steps with 772 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3797.80644220525 -4412.41814579588 -4412.422009105 Force two-norm initial, final = 1000.8117 0.22840942 Force max component initial, final = 203.22359 0.022109051 Final line search alpha, max atom move = 1 0.022109051 Iterations, force evaluations = 59 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45182 | 0.45182 | 0.45182 | 0.0 | 98.77 Neigh | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.39 Comm | 0.0024449 | 0.0024449 | 0.0024449 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001358 | | | 0.30 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79360 ave 79360 max 79360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79360 Ave neighs/atom = 102.79793 Neighbor list builds = 1 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.275 | 7.275 | 7.275 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -4412.422 0 -4412.422 35274.082 10535.428 74 0 -4415.4564 0 -4415.4564 -149.03376 10675.121 Loop time of 0.0755528 on 1 procs for 15 steps with 772 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 = -4412.422009105 -4415.45631276029 -4415.45642342303 Force two-norm initial, final = 481.96681 2.2479073 Force max component initial, final = 449.1413 1.2363875 Final line search alpha, max atom move = 0.00073652343 0.00091062835 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072025 | 0.072025 | 0.072025 | 0.0 | 95.33 Neigh | 0.001736 | 0.001736 | 0.001736 | 0.0 | 2.30 Comm | 0.0004155 | 0.0004155 | 0.0004155 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001377 | | | 1.82 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77140 ave 77140 max 77140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77140 Ave neighs/atom = 99.92228 Neighbor list builds = 1 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 = 5 20 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) = 6.907 | 6.907 | 6.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4415.4564 0 -4415.4564 -149.03376 Loop time of 6.51e-07 on 1 procs for 0 steps with 772 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77120 ave 77120 max 77120 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 = 77120 Ave neighs/atom = 99.896373 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) = 6.907 | 6.907 | 6.907 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 -4415.4564 -4415.4564 18.59414 87.189956 6.584613 -149.03376 -149.03376 -110.02742 -151.43105 -185.64281 2.4286645 606.21867 Loop time of 6.91e-07 on 1 procs for 0 steps with 772 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77120 ave 77120 max 77120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154240 ave 154240 max 154240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154240 Ave neighs/atom = 199.79275 Neighbor list builds = 0 Dangerous builds = 0 772 -4415.45642342303 eV 2.42866449719387 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00