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 -41.608 0) to (36.033585 41.608 7.0667674) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4675666 6.4012308 7.0667674 Created 621 atoms using lattice units in orthogonal box = (0 -41.608 0) to (36.033585 41.608 7.0667674) create_atoms CPU = 0.001 seconds 621 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4675666 6.4012308 7.0667674 Created 629 atoms using lattice units in orthogonal box = (0 -41.608 0) to (36.033585 41.608 7.0667674) create_atoms CPU = 0.000 seconds 629 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 = 8 18 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 0 atoms, new total = 1250 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 = 8 18 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) = 7.804 | 7.804 | 7.804 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3115.9406 0 -3115.9406 190155.63 111 0 -4742.6749 0 -4742.6749 12714.723 Loop time of 1.40911 on 1 procs for 111 steps with 1250 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 = -3115.94055967141 -4742.67029474663 -4742.67494675201 Force two-norm initial, final = 1472.9635 0.22039198 Force max component initial, final = 290.83983 0.080137241 Final line search alpha, max atom move = 0.81361602 0.065200943 Iterations, force evaluations = 111 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3805 | 1.3805 | 1.3805 | 0.0 | 97.97 Neigh | 0.018484 | 0.018484 | 0.018484 | 0.0 | 1.31 Comm | 0.0060782 | 0.0060782 | 0.0060782 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004052 | | | 0.29 Nlocal: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7272 ave 7272 max 7272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124367 ave 124367 max 124367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124367 Ave neighs/atom = 99.4936 Neighbor list builds = 6 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.804 | 7.804 | 7.804 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -4742.6749 0 -4742.6749 12714.723 21190.203 119 0 -4743.4971 0 -4743.4971 -279.68017 21340.603 Loop time of 0.0686715 on 1 procs for 8 steps with 1250 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 = -4742.67494675202 -4743.4924733396 -4743.49706084835 Force two-norm initial, final = 300.55481 6.5419365 Force max component initial, final = 227.08572 4.5506108 Final line search alpha, max atom move = 0.00011434523 0.00052034065 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067403 | 0.067403 | 0.067403 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025496 | 0.00025496 | 0.00025496 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001014 | | | 1.48 Nlocal: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7277 ave 7277 max 7277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124363 ave 124363 max 124363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124363 Ave neighs/atom = 99.4904 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 = 8 18 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) = 7.436 | 7.436 | 7.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4743.4971 0 -4743.4971 -279.68017 Loop time of 4.11e-07 on 1 procs for 0 steps with 1250 atoms 243.3% 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 | | 4.11e-07 | | |100.00 Nlocal: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124101 ave 124101 max 124101 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 = 124101 Ave neighs/atom = 99.2808 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) = 7.436 | 7.436 | 7.436 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 -4743.4971 -4743.4971 36.043936 83.8661 7.0597288 -279.68017 -279.68017 -341.7418 -236.74505 -260.55365 2.6525237 1217.2723 Loop time of 5.11e-07 on 1 procs for 0 steps with 1250 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124101 ave 124101 max 124101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248202 ave 248202 max 248202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248202 Ave neighs/atom = 198.5616 Neighbor list builds = 0 Dangerous builds = 0 1250 -4743.49706084835 eV 2.65252372312328 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01