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 -59.143112 0) to (29.571556 59.143112 4.1820496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.731449 4.731449 4.1820496 Created 400 atoms using lattice units in orthogonal box = (0 -59.143112 0) to (29.571556 59.143112 4.1820496) create_atoms CPU = 0.000 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.731449 4.731449 4.1820496 Created 402 atoms using lattice units in orthogonal box = (0 -59.143112 0) to (29.571556 59.143112 4.1820496) create_atoms CPU = 0.000 seconds 402 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 29 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 2 atoms, new total = 800 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 = 8 29 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) = 7.19 | 7.19 | 7.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2791.1378 0 -2791.1378 38117.766 73 0 -3116.1857 0 -3116.1857 1613.2895 Loop time of 0.335512 on 1 procs for 73 steps with 800 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 = -2791.13780205747 -3116.18312862085 -3116.18573353267 Force two-norm initial, final = 384.09972 0.14569631 Force max component initial, final = 105.49576 0.036747491 Final line search alpha, max atom move = 1 0.036747491 Iterations, force evaluations = 73 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32876 | 0.32876 | 0.32876 | 0.0 | 97.99 Neigh | 0.0024346 | 0.0024346 | 0.0024346 | 0.0 | 0.73 Comm | 0.00268 | 0.00268 | 0.00268 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001638 | | | 0.49 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5592 ave 5592 max 5592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53248 ave 53248 max 53248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53248 Ave neighs/atom = 66.56 Neighbor list builds = 2 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.191 | 7.191 | 7.191 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -3116.1857 0 -3116.1857 1613.2895 14628.424 79 0 -3116.2498 0 -3116.2498 -41.508677 14692.242 Loop time of 0.0203752 on 1 procs for 6 steps with 800 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 = -3116.18573353267 -3116.24931807432 -3116.24984439859 Force two-norm initial, final = 28.344558 0.71805998 Force max component initial, final = 24.490698 0.44394207 Final line search alpha, max atom move = 0.00072085467 0.00032001772 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019654 | 0.019654 | 0.019654 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015055 | 0.00015055 | 0.00015055 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005707 | | | 2.80 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5577 ave 5577 max 5577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53230 ave 53230 max 53230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53230 Ave neighs/atom = 66.5375 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 30 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) = 6.822 | 6.822 | 6.822 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3116.2498 0 -3116.2498 -41.508677 Loop time of 5.52e-07 on 1 procs for 0 steps with 800 atoms 181.2% 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 | | 5.52e-07 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5587 ave 5587 max 5587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53198 ave 53198 max 53198 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 = 53198 Ave neighs/atom = 66.4975 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) = 6.822 | 6.822 | 6.822 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 -3116.2498 -3116.2498 29.530484 118.94437 4.1828626 -41.508677 -41.508677 -39.928332 -36.176782 -48.420917 2.6570085 407.43533 Loop time of 4.91e-07 on 1 procs for 0 steps with 800 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5587 ave 5587 max 5587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53198 ave 53198 max 53198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106396 ave 106396 max 106396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106396 Ave neighs/atom = 132.995 Neighbor list builds = 0 Dangerous builds = 0 800 -3116.24984439859 eV 2.65700845145401 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00