[Apbs-users] write lap command

[<vin...@dr...>]

Hey all --

I'm having APBS output the laplacian map (the 'write lap') command. 
Without the 'write lap' command, the calculations proceed without any 
error. However, as soon as I include the command, the program dies with 
the followint error message:

VASSERT: ASSERTION FAILURE!  filename vpmg.c, line 799, 
(Vgrid_curvature(grid,position, 1, 
&(vec[(((k)*(nx)*(ny))+((j)*(nx))+(i))])))

Thanks all,

Vince

My infile is:

# READ IN MOLECULES
read
     mol pqr ion.pqr
end

# COMPUTE POTENTIAL FOR SOLVATED STATE
elec name solvated
     mg-auto
     dime 33 33 33
     cglen 50 50 50
     fglen 24 24 24
     fgcent mol 1
     cgcent mol 1
     mol 1
     npbe
     bcfl mdh
     pdie 1.0
     sdie 78.54
     chgm spl2
     srfm mol
     srad 1.4
     swin 0.3
     temp 298.15
     gamma 0.105
     calcenergy total
     calcforce no
     write pot dx pot_apbs00
     # write lap dx lap_apbs00
end

# COMPUTE POTENTIAL FOR REFERENCE STATE
elec name reference
     mg-auto
     dime 33 33 33
     cglen 50 50 50
     fglen 24 24 24
     fgcent mol 1
     cgcent mol 1
     mol 1
     npbe
     bcfl mdh
     pdie 1.0
     sdie 1.0
     chgm spl2
     srfm mol
     srad 1.4
     swin 0.3
     temp 298.15
     gamma 0.105
     calcenergy total
     calcforce no
end

# COMBINE TO GIVE SOLVATION ENERGY
print energy solvated - reference end

quit