Re: [AMBER-Developers] Scalar vs. array mix-up in QMGB

From: case <>
Date: Wed, 10 Feb 2010 17:52:01 -0500

On Wed, Feb 10, 2010, Ben Roberts wrote:
> _qm2_energy.SQM.f(116): error #7836: If the actual argument is scalar, ...
> call qmgb_calc_mm_pot(natom, qm_gb%gb_mmpot, qmmm_struct%atom_mask, &
> What's the correct fix here - is it to change the nature of the
> arguments passed, or to rewrite the parameter declarations as scalar values?

I think we might want to leave these up to Ross, Andy and Tim for now,
especially if the "correct fix" is not obvious. Among other things, the SQM
version should not be calling qmgb_calc_mm_pot() in the first place, so the
solution might be far away from the error message itself.

[Of course, you are welcome to try out changes that both remove the error
message and don't break any test cases. But I'd rather wait till Ross comes
home for wholesale changes to sqm.]


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Received on Wed Feb 10 2010 - 15:00:03 PST
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