On 03/29/2012 11:28 PM, David A Case wrote:
> I have placed updated tarballs here:
>
> http://ambermd.org/downloads/AmberTools12.29mar12.tar.bz2
> http://ambermd.org/downloads/Amber12.29mar12.tar.bz2
>
I've posted tests on CentOS 5.7 for GNU, Intel and PGI compilers. To
summarize:
1) The majority of failures are differences in the last digit and are
likely just round-off errors. I.e., these should really pass. These
false positives would go away if we doubled the error tolerance. E.g.,
dacdif -r 1e-6
becomes
dacdif -r 2e-6
This should let round-offs through but catch everything else.
2) rem_hybrid has problems with three threads.
3) the fibre-diffraction module has problems with 10 threads when built
with GNU and PGI.
4) MMPBSA_PY fails with PGI on two threads.
Tyler
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Received on Mon Apr 02 2012 - 10:00:07 PDT
