Re: [AMBER-Developers] request for Volunteers, part 2

From: Jason Swails <jason.swails.gmail.com>
Date: Sun, 25 Mar 2018 20:48:51 -0400

On Sat, Mar 24, 2018 at 10:38 AM, David A Case <david.case.rutgers.edu>
wrote:

>
> 3. Does anyone besides Scott have access to Intel 18.0 compilers?
> Basic things like the dhfr or water tests seem to be failing there. If
> this is reproduced, can someone put a trap in the configure2 script?
>

​I have Intel 18.0.1

4. The PGI compilers are favorites for some people, and we need a
> second opinion here, vs the srb results on the wiki. If anyone has
> access to other versions, that might be worth a shot as well.
>

​I have PGI 17.10​

I'll try with these two and report the results on the Wiki along with GCC
6.4.0 (I also have 7.2.0).

A few comments that I've found just trying to configure (with the old
system, not CMake yet):

- I committed some changes that fixed errors I saw, (basically if CC, CXX,
and FC variables point to full paths of compilers, the version check fails)
- The -xHost flag on the Intel compilers actually fails to build a working
executable on my machine (!!). It's an AMD chip, but the Intel compilers
clearly misdetect the available instruction set. I had to do a global
deletion of all -xHost strings in configure2 for the intel compilers to get
past the FFTW configure step. I'm not sure how commonplace my experience
will be, but -xHost doesn't build executables that run on all nodes of a
heterogeneous cluster anyway.

The commits I think should be cherry-picked especially include:

206846039a1f300f1e10f248fcc9b950b4c21fa6
81391a63d64f16075dd22e86b76459e4b212d95d

That's all for now. Hope everyone's well!

Thanks,
Jason

-- 
Jason M. Swails
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Received on Sun Mar 25 2018 - 18:00:02 PDT
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