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 -40.254352 0.0000000) to (20.127176 40.254352 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6356093 5.6356093 4.0254352 Created 199 atoms using lattice units in orthogonal box = (0.0000000 -40.254352 0.0000000) to (20.127176 40.254352 4.0254352) create_atoms CPU = 0.001 seconds 199 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6356093 5.6356093 4.0254352 Created 201 atoms using lattice units in orthogonal box = (0.0000000 -40.254352 0.0000000) to (20.127176 40.254352 4.0254352) create_atoms CPU = 0.000 seconds 201 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 = 5 20 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 = 400 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 = 5 20 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) = 7.050 | 7.050 | 7.050 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1319.954 0 -1319.954 19964.221 99 0 -1348.016 0 -1348.016 5424.7631 Loop time of 0.546677 on 1 procs for 99 steps with 400 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 = -1319.95404056434 -1348.0150910968 -1348.01598449873 Force two-norm initial, final = 34.026970 0.090398050 Force max component initial, final = 15.134216 0.028566860 Final line search alpha, max atom move = 1.0000000 0.028566860 Iterations, force evaluations = 99 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53141 | 0.53141 | 0.53141 | 0.0 | 97.21 Neigh | 0.005236 | 0.005236 | 0.005236 | 0.0 | 0.96 Comm | 0.0057037 | 0.0057037 | 0.0057037 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004324 | | | 0.79 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3965.00 ave 3965 max 3965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891.0 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 69.727500 Neighbor list builds = 3 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.050 | 7.050 | 7.050 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -1348.016 0 -1348.016 5424.7631 6522.867 109 0 -1348.1838 0 -1348.1838 52.134929 6568.0166 Loop time of 0.0442205 on 1 procs for 10 steps with 400 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 = -1348.01598449873 -1348.1837912842 -1348.18383463631 Force two-norm initial, final = 45.063115 0.48082940 Force max component initial, final = 41.374372 0.42586354 Final line search alpha, max atom move = 0.0015792000 0.00067252371 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04192 | 0.04192 | 0.04192 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038711 | 0.00038711 | 0.00038711 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001913 | | | 4.33 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3945.00 ave 3945 max 3945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27870.0 ave 27870 max 27870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27870 Ave neighs/atom = 69.675000 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 = 5 20 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) = 6.681 | 6.681 | 6.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1348.1838 0 -1348.1838 52.134929 Loop time of 1.965e-06 on 1 procs for 0 steps with 400 atoms 152.7% 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 | | 1.965e-06 | | |100.00 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3930.00 ave 3930 max 3930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27826.0 ave 27826 max 27826 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 = 27826 Ave neighs/atom = 69.565000 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) = 6.681 | 6.681 | 6.681 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 -1348.1838 -1348.1838 20.107938 81.221272 4.0215818 52.134929 52.134929 103.78421 32.508903 20.111674 2.5572764 201.05163 Loop time of 1.791e-06 on 1 procs for 0 steps with 400 atoms 223.3% 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: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3930.00 ave 3930 max 3930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27826.0 ave 27826 max 27826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55652.0 ave 55652 max 55652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55652 Ave neighs/atom = 139.13000 Neighbor list builds = 0 Dangerous builds = 0 400 -1348.18383463631 eV 2.55727641710726 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00