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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1820496 4.1820496 4.1820496 Created orthogonal box = (0 -83.849834 0) to (48.410724 83.849834 7.2435224) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5029331 6.6746136 7.2435224 Created 1608 atoms using lattice units in orthogonal box = (0 -83.849834 0) to (48.410724 83.849834 7.2435224) create_atoms CPU = 0.001 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5029331 6.6746136 7.2435224 Created 1610 atoms using lattice units in orthogonal box = (0 -83.849834 0) to (48.410724 83.849834 7.2435224) create_atoms CPU = 0.001 seconds 1610 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 = 12 41 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 = 3218 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_985135773293_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 12 41 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) = 8.817 | 8.817 | 8.817 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12131.611 0 -12131.611 21287.725 62 0 -12541.028 0 -12541.028 1727.5691 Loop time of 1.15408 on 1 procs for 62 steps with 3218 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 = -12131.6108931255 -12541.0165870256 -12541.0281740771 Force two-norm initial, final = 275.90648 0.32271329 Force max component initial, final = 63.130819 0.084694417 Final line search alpha, max atom move = 0.78285937 0.066303818 Iterations, force evaluations = 62 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 97.67 Neigh | 0.015904 | 0.015904 | 0.015904 | 0.0 | 1.38 Comm | 0.0055443 | 0.0055443 | 0.0055443 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005496 | | | 0.48 Nlocal: 3218 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12501 ave 12501 max 12501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214288 ave 214288 max 214288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214288 Ave neighs/atom = 66.590429 Neighbor list builds = 3 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.817 | 8.817 | 8.817 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -12541.028 0 -12541.028 1727.5691 58806.263 68 0 -12541.35 0 -12541.35 -17.287853 59076.08 Loop time of 0.0889195 on 1 procs for 6 steps with 3218 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 = -12541.0281740771 -12541.3488667408 -12541.3495736959 Force two-norm initial, final = 134.13868 1.1882456 Force max component initial, final = 126.27288 0.74611693 Final line search alpha, max atom move = 0.00025799337 0.00019249322 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081401 | 0.081401 | 0.081401 | 0.0 | 91.54 Neigh | 0.0053409 | 0.0053409 | 0.0053409 | 0.0 | 6.01 Comm | 0.00046771 | 0.00046771 | 0.00046771 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00171 | | | 1.92 Nlocal: 3218 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12502 ave 12502 max 12502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214172 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 66.554382 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 12 42 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) = 8.449 | 8.449 | 8.449 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12541.35 0 -12541.35 -17.287853 Loop time of 5.81e-07 on 1 procs for 0 steps with 3218 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: 3218 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12498 ave 12498 max 12498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214176 ave 214176 max 214176 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 = 214176 Ave neighs/atom = 66.555625 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) = 8.449 | 8.449 | 8.449 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 -12541.35 -12541.35 48.385371 168.57748 7.242659 -17.287853 -17.287853 -20.224513 -15.24609 -16.392955 2.72768 1814.3631 Loop time of 5.41e-07 on 1 procs for 0 steps with 3218 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 3218 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12498 ave 12498 max 12498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214176 ave 214176 max 214176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428352 ave 428352 max 428352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428352 Ave neighs/atom = 133.11125 Neighbor list builds = 0 Dangerous builds = 0 3218 -12541.3495736959 eV 2.72768004083124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01