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 -58.611221 0.0000000) to (29.305611 58.611221 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9764245 4.9764245 4.0254352 Created 424 atoms using lattice units in orthogonal box = (0.0000000 -58.611221 0.0000000) to (29.305611 58.611221 4.0254352) create_atoms CPU = 0.001 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9764245 4.9764245 4.0254352 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -58.611221 0.0000000) to (29.305611 58.611221 4.0254352) create_atoms CPU = 0.000 seconds 426 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 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 = 850 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 29 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) = 7.233 | 7.233 | 7.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2786.7409 0 -2786.7409 18626.704 46 0 -2865.489 0 -2865.489 7182.0672 Loop time of 0.511611 on 1 procs for 46 steps with 850 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2786.74090615908 -2865.48646384213 -2865.4889699647 Force two-norm initial, final = 94.899341 0.12102362 Force max component initial, final = 34.202703 0.019866072 Final line search alpha, max atom move = 1.0000000 0.019866072 Iterations, force evaluations = 46 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50026 | 0.50026 | 0.50026 | 0.0 | 97.78 Neigh | 0.0029754 | 0.0029754 | 0.0029754 | 0.0 | 0.58 Comm | 0.0047067 | 0.0047067 | 0.0047067 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00367 | | | 0.72 Nlocal: 850.000 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6685.00 ave 6685 max 6685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59206.0 ave 59206 max 59206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59206 Ave neighs/atom = 69.654118 Neighbor list builds = 1 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.233 | 7.233 | 7.233 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -2865.489 0 -2865.489 7182.0672 13828.478 57 0 -2865.9887 0 -2865.9887 1.1785244 13953.912 Loop time of 0.143382 on 1 procs for 11 steps with 850 atoms 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2865.4889699647 -2865.98666601532 -2865.98871030855 Force two-norm initial, final = 117.64935 0.43626307 Force max component initial, final = 101.25917 0.25625176 Final line search alpha, max atom move = 0.00027805541 7.1252188e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12177 | 0.12177 | 0.12177 | 0.0 | 84.93 Neigh | 0.01579 | 0.01579 | 0.01579 | 0.0 | 11.01 Comm | 0.0012657 | 0.0012657 | 0.0012657 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004554 | | | 3.18 Nlocal: 850.000 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6665.00 ave 6665 max 6665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59096.0 ave 59096 max 59096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59096 Ave neighs/atom = 69.524706 Neighbor list builds = 1 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 29 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) = 6.864 | 6.864 | 6.864 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2865.9887 0 -2865.9887 1.1785244 Loop time of 1.991e-06 on 1 procs for 0 steps with 850 atoms 200.9% 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 | | 1.991e-06 | | |100.00 Nlocal: 850.000 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670.00 ave 6670 max 6670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59084.0 ave 59084 max 59084 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 = 59084 Ave neighs/atom = 69.510588 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) = 6.864 | 6.864 | 6.864 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 -2865.9887 -2865.9887 29.290312 118.48142 4.0208857 1.1785244 1.1785244 29.407253 -7.3659206 -18.505759 2.5853348 477.41754 Loop time of 2.408e-06 on 1 procs for 0 steps with 850 atoms 207.6% 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 | | 2.408e-06 | | |100.00 Nlocal: 850.000 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6670.00 ave 6670 max 6670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59084.0 ave 59084 max 59084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118168.0 ave 118168 max 118168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118168 Ave neighs/atom = 139.02118 Neighbor list builds = 0 Dangerous builds = 0 850 -2865.98871030855 eV 2.58533478261528 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00