X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=config.default;fp=config.default;h=f221555303db5d97fd4260caf092f5da8a2b9902;hb=61d24d027511c3e96b2f94558dc1b31c72725767;hp=b9834a79c8560024d2f5ce9eeb9f126ffda61c46;hpb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a;p=physik%2Fposic.git diff --git a/config.default b/config.default index b9834a7..f221555 100644 --- a/config.default +++ b/config.default @@ -1,53 +1,75 @@ -# default configuration for a molecular dynamics run - # -# molecular dynamic variables +# mdrun configuration file # -# delta t in fs -DELTA_T 1.0 +## potential ## -# temperature in kelvin -TEMP 298.0 +potential albe +cutoff 2.96 -# t/p control -BER_THERMO 1 -BER_BARO 0 +## integration algorithm ## -# -# lattice & atoms -# +intalgo verlet +timestep 1.0 + +## simulation volume ## + +volume +pbc 1 1 1 + +## temperature / pressure ## + +temperature 450.0 +pressure 0.0 + +## ensemble control ## -# lattice/atom type -L_TYPE DIAMOND Si C +eattrib 100.0 100.0 -# lattice constant in angstrom -L_CONSTANT 4.359 +## equi ctrl ## -# lattice offset in lattice constants -L_OFFSET 0.125 +equictrl 1.0 1.0 -# fixed atoms -FX 0 0 -FY 0 0 -FZ 0 0 +## initial lattice ## -# atoms coupled to heat bath -HX 0 0 -HY 0 0 -HZ 0 0 +lattice diamond +#lattice zincblende +element1 silicon +#element2 carbon +fill lc 9 9 9 +aattrib all h + +## initial simulation run ## + +prerun 100 +avgskip 0 + +## more stages ## + +# format: +# stage # -# simulation cell +# actions: # +# ins_atoms <#insertions> <#atoms> \ +# <#atom-attrib> +# +# continue <#runs> +# +# anneal <#annealing-steps> + +stage ins_atoms 10 1 14 v h rand 0 0 0 11 11 11 +stage ins_atoms 1 1 6 v h rand 0 0 0 5.429 5.429 5.429 +stage continue 10000 +stage anneal 723 -1.0 -# size in lattice constants -LC_COUNT_X 10 -LC_COUNT_Y 10 -LC_COUNT_Z 10 +## report / log / visualization / save files ## -# periodic boundary conditions -PER_BOUND_X 1 -PER_BOUND_Y 1 -PER_BOUND_Z 1 +elog 10 +tlog 10 +plog 10 +vlog 10 +save 100 +visualize 100