error using user-defined dielectric maps

[Ravi Bhadauria]

Hello all,

I am having a little trouble using the user defined dielectric maps in APBS 1.4.2. I first run a mg-dummy calculation to write a dielectric map (X, Y, and Z) in the domain. Then I modify them to represent a spatial variation of the dielectric coefficient. When I run a mg-manual calculation (grid properties exactly same as mg-dummy calculation), I get the following error:

CALCULATION #1: MULTIGRID

  Setting up problem...

  Vpbe_ctor:  Using max ion radius (2.2 A) for exclusion function

fillcoCoefMap:  You need to use all coefficient maps!

VASSERT: ASSERTION FAILURE!  filename /home/kfilgg/apbs-pdb2pqr/apbs/src/mg/vpmg.c, line 4513, (0)

Aborted (core dumped)

What additional maps are required here? Here are the contents of the mg-manual calculation input file.

read

  mol pqr ./vmdwalls_APBS.pqr

  diel dx dielx_interior_modMD.dx diely_interior_modMD.dx dielz_interior_modMD.dx

end

elec

  mg-manual

  dime 161 161 161

  glen 112.0  112.0  50.72

  gcent mol 1

  mol 1

  usemap diel 1

  npbe

  bcfl mdh

  srfm smol

  chgm spl2

  ion charge 1 conc 1.3 radius 1.175

  ion charge -1 conc 1.3 radius 2.2

  pdie  1.0

  sdie  78.54

  sdens 50.0

  srad  1.4

  swin  0.3

  temp  298

  calcenergy no

  calcforce no

  write pot dx meanEpot_npbe_full_wchg_dielmap_coarse

end

quit