Current git master:
Only tried serial pmemd.
On a 'to be released in a few months Intel Xeon chip' (Can't give more details due to NDA).
gcc version 4.8.5 20150623 (Red Hat 4.8.5-4) (GCC)
DHFR NPT 4fs - 4.51 ns/day
icc version 16.0.1 (gcc version 4.8.5 compatibility)
DHFR NPT 4fs - 5.95 ns/day
So quite a difference - would be slightly more if I added MKL.
All the best
Ross
> On Mar 10, 2016, at 04:42, David A Case <david.case.rutgers.edu> wrote:
>
> On Thu, Mar 10, 2016, Gerald Monard wrote:
>>
>> Could there be a way to have (decide on?) a list of OS + compilers for
>> which Amber _should_ compile correctly and all tests pass. I wouldn't
>> mind of course for a list of OS+compilers for which it would be "nice"
>> that it works also well.
>
> If you have not yet done so, please visit the Amber wiki page:\\
>
> http://ambermd.org/pmwiki/pmwiki.php/Main/Amber16Test
>
> I suspect that we (and our users) get relatively little benefit from all the
> work that goes into supporting the Intel and PGI compilers, especially the
> former, which has a different set of bugs in every release.
>
> It would be nice if some kind soul with some free time could run a pmemd
> benchmark (say jac) comparing Intel vs gnu5 on a somewhat modern chip.
> Also, is cpptraj time-constrained enough to warrant the extra optimizations
> that might come from a proprietary compiler? Do we know anything about clang
> vs gnu for cpptraj?
>
> I'm willing to be persuaded: almost all my simulations are on GPUs now, where
> there is little need for proprietary compilers.
>
> ...dac
>
>
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Received on Thu Mar 10 2016 - 10:00:05 PST
