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 = 3.7999997 3.7999997 3.7999997 Created orthogonal box = (0 -61.273153 0) to (30.636577 61.273153 3.7999997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1846514 5.1846514 3.7999997 Created 519 atoms using lattice units in orthogonal box = (0 -61.273153 0) to (30.636577 61.273153 3.7999997) create_atoms CPU = 0.000 seconds 519 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1846514 5.1846514 3.7999997 Created 521 atoms using lattice units in orthogonal box = (0 -61.273153 0) to (30.636577 61.273153 3.7999997) create_atoms CPU = 0.000 seconds 521 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 = 7 27 1 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 = 1040 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 = 7 27 1 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) = 7.751 | 7.751 | 7.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5422.189 0 -5422.189 145675.37 67 0 -5956.6332 0 -5956.6332 15789.471 Loop time of 0.977324 on 1 procs for 67 steps with 1040 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 = -5422.18904942781 -5956.62860349819 -5956.63317014136 Force two-norm initial, final = 693.01569 0.35312863 Force max component initial, final = 130.26116 0.1051671 Final line search alpha, max atom move = 1 0.1051671 Iterations, force evaluations = 67 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9677 | 0.9677 | 0.9677 | 0.0 | 99.02 Neigh | 0.0029258 | 0.0029258 | 0.0029258 | 0.0 | 0.30 Comm | 0.0044807 | 0.0044807 | 0.0044807 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002213 | | | 0.23 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10501 ave 10501 max 10501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 122.84038 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.751 | 7.751 | 7.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -5956.6332 0 -5956.6332 15789.471 14266.716 74 0 -5957.4866 0 -5957.4866 212.10034 14350.136 Loop time of 0.0718651 on 1 procs for 7 steps with 1040 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 = -5956.63317014137 -5957.48159767155 -5957.48664386064 Force two-norm initial, final = 292.37249 4.6314322 Force max component initial, final = 269.01665 4.3026363 Final line search alpha, max atom move = 8.4888607e-05 0.0003652448 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070569 | 0.070569 | 0.070569 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028829 | 0.00028829 | 0.00028829 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001008 | | | 1.40 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9551 ave 9551 max 9551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 123.12692 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 = 7 27 1 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) = 7.374 | 7.374 | 7.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5957.4866 0 -5957.4866 212.10034 Loop time of 5.21e-07 on 1 procs for 0 steps with 1040 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9518 ave 9518 max 9518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127787 ave 127787 max 127787 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 = 127787 Ave neighs/atom = 122.87212 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) = 7.374 | 7.374 | 7.374 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 -5957.4866 -5957.4866 30.61302 123.33751 3.8006219 212.10034 212.10034 480.01512 169.30895 -13.023042 2.4486292 476.56284 Loop time of 6.21e-07 on 1 procs for 0 steps with 1040 atoms 322.1% 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 | | 6.21e-07 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9518 ave 9518 max 9518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127787 ave 127787 max 127787 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255574 ave 255574 max 255574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255574 Ave neighs/atom = 245.74423 Neighbor list builds = 0 Dangerous builds = 0 1040 -5957.48664386064 eV 2.44862918305442 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01