Re: [AMBER-Developers] QMMM test failures with PGI (sander bug 218), Amber14 RC 2

From: Scott Brozell <>
Date: Thu, 20 Mar 2014 10:10:06 -0400


Thanks for the update Dan.
I have interest in PGI since i use that at OSC.
However, i have higher priority stuff to do while I'm at Rutgers this week.
And when i leave Rutgers I shall travel at relativistic velocities
(thus from many reference frames i shall then appear to accomplish nothing <.:.)


On Wed, Mar 19, 2014 at 08:09:52AM -0600, Daniel Roe wrote:
> I've been testing with pgi compilers (13.4) and I've noticed that bug 218
> (qmm2 cysdip test failures for pgi) appears to have become a little worse;
> many more QMMM tests are failing now. Note that I have configured with
> -nosse since PGI < version 13.6 will not compile FFTW3 due to a compiler
> bug (we may want to enforce this in configure if it turns out that -nosse
> is not the issue). Here are the current failures, with diffs as large as
> 2.18e06 (I've updated the bugzilla entry as well):

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