LAMMPS (28 Mar 2023 - Development) WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:531) units metal atom_style atomic boundary p p p lattice diamond 5.4309 Lattice spacing in x,y,z = 5.4309 5.4309 5.4309 region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (54.309 54.309 54.309) 1 by 2 by 2 MPI processor grid mass 1 28.0855 create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1 Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309) create_atoms CPU = 0.001 seconds pair_style sw pair_coeff * * Si.sw Si Reading sw potential file Si.sw with DATE: 2007-06-11 neighbor 2.0 bin neigh_modify every 5 delay 0 check yes fix 1 all nve fix twotemp all ttm/mod 1354684 Si.ttm_mod 10 10 10 set 1000.0 # outfile 100 T_out.txt compute pe all pe/atom compute ke all ke/atom timestep 0.0001 thermo 100 thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2] thermo_modify format float "%20.16g" run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025 @article{Pisarev2014, author = {Pisarev, V. V. and Starikov, S. V.}, title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.}, journal = {J.~Phys.\ Condens.\ Matter}, volume = {26}, number = {47}, pages = {475401}, year = {2014} } @article{Norman2013, author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.}, title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State}, journal = {Contrib.\ Plasma Phys.}, number = {2}, volume = {53}, pages = {129--139}, year = {2013} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 5 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair sw, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes Step Temp TotEng f_twotemp[1] f_twotemp[2] 0 0 -34692.79996100361 -52.79390940511979 0 100 1.852689977101411 -34690.49204900486 -55.14271612882064 0.02726188676577098 200 2.735750477179192 -34688.11139028054 -57.57110998717798 0.03387986355513584 300 3.931848271449558 -34685.54667417785 -60.18684521127231 0.02261256315262403 400 5.462009198576365 -34682.74455105668 -63.05420336037233 0.002402241637719578 500 6.267811692893873 -34679.96493887379 -65.93304222280051 0.02448378880218699 600 7.21148216150661 -34677.41455784726 -68.58391420045926 0.04114045759945374 700 8.84660534187052 -34674.40610468235 -71.68798344296859 0.02372984027434538 800 10.1748456457686 -34671.08749605772 -75.11943618276216 0.007538225788030307 900 11.27479036162859 -34668.4118066423 -77.92921692176756 0.02537529314475071 1000 13.26881394868076 -34665.56617589539 -80.91544540266317 0.03112665440209921 Loop time of 0.995347 on 4 procs for 1000 steps with 8000 atoms Performance: 8.680 ns/day, 2.765 hours/ns, 1004.675 timesteps/s, 8.037 Matom-step/s 97.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65351 | 0.6616 | 0.66783 | 0.8 | 66.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041606 | 0.048314 | 0.056589 | 2.9 | 4.85 Output | 0.0014609 | 0.0014742 | 0.0014968 | 0.0 | 0.15 Modify | 0.27934 | 0.28016 | 0.28089 | 0.1 | 28.15 Other | | 0.003798 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 68000 ave 68000 max 68000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01