LAMMPS (30 Jul 2021) 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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -46.248729 0.0000000) to (32.702790 46.248729 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9369555 6.3066449 5.6928251 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -46.248729 0.0000000) to (32.702790 46.248729 5.6928251) create_atoms CPU = 0.002 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9369555 6.3066449 5.6928251 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -46.248729 0.0000000) to (32.702790 46.248729 5.6928251) create_atoms CPU = 0.001 seconds 532 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 23 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 4 atoms, new total = 1056 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_113843830602_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 23 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) = 7.303 | 7.303 | 7.303 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3407.7926 0 -3407.7926 24009.78 82 0 -3562.9317 0 -3562.9317 3785.0011 Loop time of 1.26708 on 1 procs for 82 steps with 1056 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3407.79257597344 -3562.92870579611 -3562.93172109311 Force two-norm initial, final = 164.74388 0.12806136 Force max component initial, final = 31.103196 0.011909738 Final line search alpha, max atom move = 1.0000000 0.011909738 Iterations, force evaluations = 82 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2394 | 1.2394 | 1.2394 | 0.0 | 97.81 Neigh | 0.0091028 | 0.0091028 | 0.0091028 | 0.0 | 0.72 Comm | 0.0097275 | 0.0097275 | 0.0097275 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008882 | | | 0.70 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6325.00 ave 6325 max 6325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73592.0 ave 73592 max 73592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73592 Ave neighs/atom = 69.689394 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.303 | 7.303 | 7.303 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -3562.9317 0 -3562.9317 3785.0011 17220.369 86 0 -3563.0617 0 -3563.0617 122.99597 17302.415 Loop time of 0.0493641 on 1 procs for 4 steps with 1056 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3562.93172109311 -3563.05823797459 -3563.06170396212 Force two-norm initial, final = 73.712497 2.6550698 Force max component initial, final = 53.311493 2.3513390 Final line search alpha, max atom move = 0.00010003669 0.00023522017 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047571 | 0.047571 | 0.047571 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031429 | 0.00031429 | 0.00031429 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001479 | | | 3.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6424.00 ave 6424 max 6424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73704.0 ave 73704 max 73704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73704 Ave neighs/atom = 69.795455 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 23 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) = 6.935 | 6.935 | 6.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3563.0617 0 -3563.0617 122.99597 Loop time of 1.791e-06 on 1 procs for 0 steps with 1056 atoms 167.5% 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 | | 1.791e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392.00 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73660.0 ave 73660 max 73660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73660 Ave neighs/atom = 69.753788 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.935 | 6.935 | 6.935 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 -3563.0617 -3563.0617 32.769999 92.795254 5.6898988 122.99597 122.99597 103.50306 218.43128 47.053585 2.6562607 799.46123 Loop time of 2.3e-06 on 1 procs for 0 steps with 1056 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392.00 ave 6392 max 6392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73660.0 ave 73660 max 73660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147320.0 ave 147320 max 147320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147320 Ave neighs/atom = 139.50758 Neighbor list builds = 0 Dangerous builds = 0 1056 -3563.06170396212 eV 2.65626070644087 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01