diff --git a/examples/lammps/graphene/data.960.c12graphene.relaxed b/examples/lammps/graphene/data.lmp similarity index 100% rename from examples/lammps/graphene/data.960.c12graphene.relaxed rename to examples/lammps/graphene/data.lmp diff --git a/examples/lammps/graphene/in.kappa.Graphene b/examples/lammps/graphene/in.lmp similarity index 77% rename from examples/lammps/graphene/in.kappa.Graphene rename to examples/lammps/graphene/in.lmp index ff0088f6..234298d4 100644 --- a/examples/lammps/graphene/in.kappa.Graphene +++ b/examples/lammps/graphene/in.lmp @@ -4,7 +4,7 @@ dimension 3 boundary p p p processors * * 1 -read_data ./data.960.c12graphene.relaxed +read_data ./data.lmp mass 1 12.01 ##Carbon ### Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010) @@ -28,11 +28,6 @@ timestep 0.001 # 0.001 picosecond = 1 femtosecond thermo 1000 thermo_style custom step temp pe etotal press pxx pyy pzz -# ------------ Print structure ----------------------- -dump snapxyz all atom 100000 graphene.lammpstraj - -# --------------- Equilibration in NVE ----------------- fix 1 all ipi graphene 31415 unix run 5000000 -write_restart restart.* diff --git a/examples/lammps/graphene/init.xyz b/examples/lammps/graphene/init.xyz new file mode 100644 index 00000000..98146029 --- /dev/null +++ b/examples/lammps/graphene/init.xyz @@ -0,0 +1,962 @@ +960 +# CELL(abcABC): 5.180e+01 4.984e+01 2.000e+02 90.0 90.0 90.0 positions{angstrom} cell{angstrom} +C 7.6775598001397471e-01 1.2667932797279446e+00 2.1080473899138757e-01 +C 2.1890031462382358e+00 1.2788803931391020e+00 1.4136214742333245e-01 +C 2.9060546960435314e+00 4.4433726498823566e-02 1.2097671772310112e-01 +C 5.0483470945677738e+00 1.2448933511107161e+00 -4.5520905082000782e-02 +C 1.2910065082029972e+01 2.9700150824150690e-02 3.4900846414331060e-01 +C 6.4760090900951939e+00 1.2835307010363712e+00 3.7599922421305818e-02 +C 1.1458516722573021e+01 2.4913603449839325e+01 5.8495604728281449e-02 +C 7.1875253095015319e+00 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time{picosecond}, conserved{kelvin}, temperature{kelvin}, kinetic_cv{kelvin}, potential{kelvin}, pressure_cv{megapascal}] [ isotope_tdfep(1.167;C), isotope_scfep(1.167;0) ] [ kinetic_cv{kelvin}(C) ] positions{angstrom} kinetic_cv - - - - 1000000 - 128000 - 8417 - - -
graphene
- - - - - - [ 1.124524713863e-3, 1.648702679619e-6, 6.970075857471e-5, -2.202066291263e-4, 1.401342873485e-3, -1.681700567912e-6, 5.197673899653e-10, 4.365423872046e-6, -1.200041116490e-6, 2.564577183580e-6, -8.965478630849e-5, -4.365423872046e-6, 8.218704940997e-6, 3.114246791997e-5, -6.044142906315e-5, -6.272281358913e-5, 1.200041116490e-6, -3.114246791997e-5, 1.612301941566e-4, 6.958958085115e-5, 1.318373360752e-3, -2.564577183580e-6, 6.044142906315e-5, -6.958958085115e-5, 1.872119364197e-3] - - - - 1.0 - 300 - + + + 1000000 + + 31415 + + +
graphene
+ + + + init.xyz + 300 + + + + + + + 1.0 + + 100 + + + + + 300 + + diff --git a/examples/lammps/graphene/restart.chk b/examples/lammps/graphene/restart.chk deleted file mode 100644 index 90e2b8d6..00000000 --- a/examples/lammps/graphene/restart.chk +++ /dev/null @@ -1,9769 +0,0 @@ - - - [ 9.78878120e+01, 0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 9.41839488e+01, - 0.00000000e+00, 0.00000000e+00, 0.00000000e+00, 3.77945220e+02 ] - - - - [ 1.35716028e+00, 2.34047465e+00, 1.88588294e+02, 3.93723029e+00, 2.25236215e+00, - 1.88520091e+02, 9.56067247e+00, 2.27802666e+00, 1.88346563e+02, 8.25362998e+00, - 9.41496574e+01, 1.88428426e+02, 1.22736461e+01, 2.17158025e+00, 1.88164559e+02, - 1.35972416e+01, 9.40590094e+01, 1.88075561e+02, 1.77352659e+01, 2.30228764e+00, - 1.88133047e+02, 1.63401928e+01, -4.84463472e-02, 1.88091506e+02, 2.05068535e+01, - 2.36253281e+00, 1.88183981e+02, 2.17620385e+01, -7.56302155e-03, 1.88199605e+02, - 2.60046014e+01, 2.27205401e+00, 1.88333135e+02, 2.87232278e+01, 2.27859890e+00, - 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