Sandia National Laboratories Tramonto

Startup Control Parameters

These parameters determine how a given run will be started.

  • Iliq_vap(int): Controls whether the run will be started using state point parameters Rho_b[] or whether bulk liquid-vapor coexistence densities will be used at startup. Note that this functionality is disabled in the v2.1 Tramonto release, and this parameter should always be set to -2. Options are:
    • -2: don't calculate coexistence properties.
    • -1: calculate coexistence properties, but don't use them to set up initial guess.
    • 1: use the vapor density at L-V coexistence point as the intial guess (Rho_vap[Ncomp]).
    • 2: use the liquid density at L-V coexistence point as the intial guess (Rho_liq[Ncomp]).
    • 3: compute a liquid-vapor interface so set intial guess as a step function between liquid and vapor densities.
  • Iguess(int): This parameter sets the initial guess type for cases where there is no restart file. Note that the coexistence based options (-2,-1,1,2,5, and 6) are disabled at the time of the v2.1 release. Options are:
    • -3: CONST_RHO: a constant density set to Rho_b[icomp]
    • -2: CONST_RHO_L: a constant density set to Rho_liq[icomp]
    • -1: CONST_RHO_V: a constant density set to Rho_vap[icomp]
    • 0: EXP_RHO: an ideal density profile set to Rho_b[icomp]*exp(-Vext[icomp](r))
    • 1: EXP_RHO_L: an ideal density profile set to Rho_liq[icomp]*exp(-Vext[icomp](r))
    • 2: EXP_RHO_V: an ideal density profile set to Rho_vap[[icomp]*exp(-Vext[icomp](r))
    • 3: STEP_PROFILE: a stepped density profile defined by the parameters Nsteps, Orientation_step, Xstep_start, Xstep_end, and Rho_step.
    • 4: CHOP_RHO: a chopped profile where an old density profile is read in, and then the profile is chopped off at a distance X_step_start[0] from the surface. The remainder of the profile is replaced with Rho_b[icomp].
    • 5: CHOP_RHO_L: a chopped profile where an old density profile is read in, and then the profile is chopped off at a distance X_step_start[0] from the surface. The remainder of the profile is replaced with Rho_liq[icomp].
    • 6: CHOP_RHO_V: a chopped profile where an old density profile is read in, and then the profile is chopped off at a distance X_step_start[0] from the surface. The remainder of the profile is replaced with Rho_vap[icomp].
    • 7: CHOP_RHO_STEP: same as CHOP_RHO except the remainder of the profile is replaced with Rho_step[0].
    • 8: LINEAR: set up a linear profile between Rho_LBB[icomp] and Rho_RTF[icomp] for diffusion problems.
  • Restart(int): This switch controls how the run will start up. Options are:
    • 0: No restart file: use guess indicated by Iguess parameter.
    • 1: Restart from default files. In all cases a file named dft_dens.dat must be present to restart. In addition for the case of CMS polymers, the files dft_dens.datg must also be present. If restarting a binodal tracking run, files called dft_dens2.dat (and dft_dens2.datg if necessary) that contain the second solution set must also be present. Note that the first few lines in the dft_dens.dat file mus contain the key words that signal the order of the parameters in the file.
    • 2: Restart from files, but step the profile as indicated by Iguess option 4,5,6, or 7.
    • 3: Restart density unknowns only. Reset other parmeters to simple initial guess.
    • 4: Restart solution fields from files. Also restart external field field using files dft_vext.dat and dft_zeroTF.dat.
    • 5: Use a 1-dimensional solution field as an initial guess for a 2 or 3 dimensional calculation. The 1-dimensional solution is simply replicated in the y and/or z directions.
  • Rho_max(real): This is the maximum density allowed for continuation from an old profile. Note that very large densities can be difficult to converge, and is is sometimes better to disallow very high densities.