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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001 Created orthogonal box = (0 -73.440002 0) to (51.929923 73.440002 5.7699915) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0522118 6.8000001 5.7699915 Created 1294 atoms using lattice units in orthogonal box = (0 -73.440002 0) to (51.929923 73.440002 5.7699915) create_atoms CPU = 0.001 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0522118 6.8000001 5.7699915 Created 1298 atoms using lattice units in orthogonal box = (0 -73.440002 0) to (51.929923 73.440002 5.7699915) create_atoms CPU = 0.001 seconds 1298 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 12 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 8 atoms, new total = 2584 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_066295357485_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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 12 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) = 15.04 | 15.04 | 15.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7474.5757 0 -7474.5757 92549.712 51 0 -9828.5249 0 -9828.5249 -1597.0831 Loop time of 1.09878 on 1 procs for 51 steps with 2584 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 = -7474.57571329425 -9828.51568522068 -9828.52494036878 Force two-norm initial, final = 1917.4513 0.29353185 Force max component initial, final = 359.60391 0.040531435 Final line search alpha, max atom move = 1 0.040531435 Iterations, force evaluations = 51 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 98.24 Neigh | 0.011237 | 0.011237 | 0.011237 | 0.0 | 1.02 Comm | 0.004501 | 0.004501 | 0.004501 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003573 | | | 0.33 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14240 ave 14240 max 14240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257570 ave 257570 max 257570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257570 Ave neighs/atom = 99.678793 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -9828.5249 0 -9828.5249 -1597.0831 44010.421 54 0 -9828.5685 0 -9828.5685 14.172916 43970.919 Loop time of 0.0943685 on 1 procs for 3 steps with 2584 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 = -9828.52494036879 -9828.56839644065 -9828.56851391238 Force two-norm initial, final = 83.109432 0.73683678 Force max component initial, final = 66.214596 0.41223596 Final line search alpha, max atom move = 0.00057098817 0.00023538185 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09275 | 0.09275 | 0.09275 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034058 | 0.00034058 | 0.00034058 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001278 | | | 1.35 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14242 ave 14242 max 14242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257672 ave 257672 max 257672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257672 Ave neighs/atom = 99.718266 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 12 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) = 13.92 | 13.92 | 13.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9828.5685 0 -9828.5685 14.172916 Loop time of 5.81e-07 on 1 procs for 0 steps with 2584 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257720 ave 257720 max 257720 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 = 257720 Ave neighs/atom = 99.736842 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) = 13.92 | 13.92 | 13.92 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 -9828.5685 -9828.5685 51.967308 146.83357 5.7624869 14.172916 14.172916 12.885924 14.631641 15.001181 2.7161326 1667.2399 Loop time of 6.62e-07 on 1 procs for 0 steps with 2584 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14224 ave 14224 max 14224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257720 ave 257720 max 257720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515440 ave 515440 max 515440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515440 Ave neighs/atom = 199.47368 Neighbor list builds = 0 Dangerous builds = 0 2584 -9828.56851391238 eV 2.71613257843719 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01