Re: [AMBER] Nmode problem

From: case <>
Date: Thu, 20 Jan 2011 08:19:37 -0500

On Wed, Jan 19, 2011, Jason Swails wrote:
> Good to hear. It's tough to *really* avoid this problem, since the
> MPI-enabled nab overwrites the serial version when it's built,

I suppose we should think about calling the parallel version "nab.MPI". We
would need to create a separate libsff.MPI.a for nab.MPI to link to. I'd
almost suggest getting rid of the MPI option for NAB (I almost always use
openmp myself), but I think that 3D-RISM makes use of this capability (Tyler:
is this correct?)


> I've found very strong compiler/system-dependence of
> the nmode results.

I'm rather surprised at this. As time permits, could you cobble together an
example where different compilers give significantly different nmode results?


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Received on Thu Jan 20 2011 - 05:30:07 PST
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