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 -42.992088 0) to (18.61612 42.992088 6.5817925) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2053735 5.374011 6.5817925 Created 384 atoms using lattice units in orthogonal box = (0 -42.992088 0) to (18.61612 42.992088 6.5817925) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2053735 5.374011 6.5817925 Created 396 atoms using lattice units in orthogonal box = (0 -42.992088 0) to (18.61612 42.992088 6.5817925) 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 4 19 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_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 = 4 19 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) = 7.299 | 7.299 | 7.299 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3419.4268 0 -3419.4268 260088.71 64 0 -4412.3105 0 -4412.3105 39366.268 Loop time of 0.740947 on 1 procs for 64 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 = -3419.42684178159 -4412.30744917847 -4412.3105152077 Force two-norm initial, final = 1116.8463 0.26305068 Force max component initial, final = 219.01745 0.035312041 Final line search alpha, max atom move = 1 0.035312041 Iterations, force evaluations = 64 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73419 | 0.73419 | 0.73419 | 0.0 | 99.09 Neigh | 0.0024503 | 0.0024503 | 0.0024503 | 0.0 | 0.33 Comm | 0.002838 | 0.002838 | 0.002838 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001473 | | | 0.20 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6652 ave 6652 max 6652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94828 ave 94828 max 94828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94828 Ave neighs/atom = 122.8342 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.299 | 7.299 | 7.299 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -4412.3105 0 -4412.3105 39366.268 10535.421 81 0 -4416.2556 0 -4416.2556 -238.40043 10687.725 Loop time of 0.123448 on 1 procs for 17 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 = -4412.3105152077 -4416.25544324057 -4416.25564083372 Force two-norm initial, final = 551.94276 3.4176195 Force max component initial, final = 521.52294 2.3014984 Final line search alpha, max atom move = 0.00084199428 0.0019378485 Iterations, force evaluations = 17 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1188 | 0.1188 | 0.1188 | 0.0 | 96.23 Neigh | 0.002444 | 0.002444 | 0.002444 | 0.0 | 1.98 Comm | 0.0005175 | 0.0005175 | 0.0005175 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001691 | | | 1.37 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6620 ave 6620 max 6620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94712 ave 94712 max 94712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94712 Ave neighs/atom = 122.68394 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 4 19 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) = 6.93 | 6.93 | 6.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4416.2556 0 -4416.2556 -238.40043 Loop time of 5.81e-07 on 1 procs for 0 steps with 772 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: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6620 ave 6620 max 6620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94684 ave 94684 max 94684 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 = 94684 Ave neighs/atom = 122.64767 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) = 6.93 | 6.93 | 6.93 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 -4416.2556 -4416.2556 18.586368 87.354866 6.5826932 -238.40043 -238.40043 -133.92973 -236.21108 -345.06047 2.4822813 628.78605 Loop time of 1.392e-06 on 1 procs for 0 steps with 772 atoms 143.7% 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 | | 1.392e-06 | | |100.00 Nlocal: 772 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6620 ave 6620 max 6620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94684 ave 94684 max 94684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189368 ave 189368 max 189368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189368 Ave neighs/atom = 245.29534 Neighbor list builds = 0 Dangerous builds = 0 772 -4416.25564083372 eV 2.48228128272627 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00