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

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Sat, 24 Mar 2018 22:08:23 -0400

Hi,

IMO, the highest priority for others tackling 3 and 4 is to build
with the latest intel compilers (which looks like 18.0.2).
More detailed comments below.

On Sat, Mar 24, 2018 at 10:38:34AM -0400, David A Case 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?

Note that 18.0.2 is the latest (i used 18.0.0). My guess on the 18.0.0
major failures is a change in optimization policy on Intel's part.
We have been using 18.0.0 for a couple of months at OSC w/o problems,
eg, quantum espresso and other sci. apps. But I'm skeptical of x.0.0
versions in general.

I plan to test with other older versions.

> 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.

The pgi 17.10.0 results which include a number of seg faults are
probably par. Whether lurking bugs in our code or thiers, pgi has
frequently been more touchy. It might be prudent to mention these
issues in a README, KNOWN_FAILURES, or the like.

I plan to test with other older versions.

scott


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Received on Sat Mar 24 2018 - 19:30:02 PDT
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