Error when trying to calculate and output forces

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Alfredo Iacoangeli

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Nov 5, 2014, 12:02:41 PM11/5/14
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Hello!

When i try to calculate the forces and output them using "calcforce" in the .in file i obtain the following error:

VASSERT: ASSERTION FAILURE!  filename /apbs/src/routines.c, line 1577, (Vpmg_ibForce(pmg, (*atomForce)[j].ibForce, j, pbeparm->srfm))
Aborted (core dumped)

This is my .in file:

read
    mol pqr 1PW3_L_rotated.pqr
end
elec
    mg-auto
    dime 97 129 97
    cglen 58.0380 73.8803 60.3993
    fglen 54.1400 63.4590 55.5290
    cgcent mol 1
    fgcent mol 1
    mol 1
    lpbe
    bcfl sdh
    pdie 2.0000
    sdie 78.5400
    srfm smol
    chgm spl2
    sdens 10.00
    srad 1.40
    swin 0.30
    temp 298.15
    calcenergy total
    calcforce 1
    write pot dx 1PW3_L_rotated.pqr
end
print elecEnergy 1 end
quit

any idea about how to  fix it?

tnx in advance

Alfredo
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