Hello,
On 03/26/2018 04:30 PM, Goetz, Andreas wrote:
> 3.d.:
>
> Intel MKL is free, the compilers not. It is quite possible that some people will want to use MKL libraries with gnu compilers. I don’t have numbers at hand but sqm (matrix diagonalization) will benefit from MKL.
For now, configure rejects the use of GNU compiler with the MKL library
(line 875 of AmberTools/src/configure2).
git blame says it has been the case since 2015.
All the best,
Gérald.
>
> All the best,
> Andy
>
> —
> Dr. Andreas W. Goetz
> Assistant Research Scientist
> San Diego Supercomputer Center
> Tel: +1-858-822-4771
> Email: agoetz.sdsc.edu<mailto:agoetz.sdsc.edu>
> Web: www.awgoetz.de<http://www.awgoetz.de>
>
> On Mar 26, 2018, at 3:41 PM, David A Case <david.case.rutgers.edu<mailto:david.case.rutgers.edu>> wrote:
>
> This email is primarily for Scott and Gerald, but I'm posting to the
> whole list in case others (Dan?) have useful input:
>
> 1. Concerning Intel 2018 compilers: can you do this:
>
> cd $AMBERHOME/test/dhfr
> ./Run.dhfr
> mv mdout.dhfr mdout.dhfr.sander (assuming some failure occured)
> TESTsander=../../bin/pmemd ./Run.dhfr
>
> And send me the mdout.dhfr files plus info that comes to stdout/stderr?
> I'm trying to see if there are hints in the mdout file about what is
> going on.
>
> I think there is no point for anyone to continue to report hundreds of
> errors with Intel 18. But if you see ideas (e.g. compiler flags) that
> help, plese send that information along.
>
> 2. In the configure2 script, we already create cc_version_major and
> fc_version_major variables. I think we just need to check them in the
> intel compiler section, and output an error message ("Sorry: we have not
> yet had time to get Amber to work with the 2018 versions of Intel
> compilers") if one finds version 18.
>
> 3. Concerning Intel 2017 compilers:
>
> We have two quite different ways of requesting MKL: via the -mkl flag
> and via the MKL_HOME environment variable. The -mkl flag leads to
> simpler FLIBS (etc.) varaibles in config.h.
>
> a. does anyone understand the difference; understand why we might
> want two different options?
>
> b. It looks to me like Intel now bundles both MKL and intelmpi into
> their compiler suites. Is it possible to have the compilers
> without MKL?
>
> c. Hence, do we need either option? Can we assume that the Intel compiler
> will have MKL and just use it?
>
> d. Is there any need to still allow MKL to be used with GNU
> compilers? Does anyone have an example where there is a
> significant speed improvement using this option?
>
> 4. The configure2 script is still making decisions based on the Intel
> compilers back to version 10. Is there any need to continue to try
> to support such old compilers? Are we just wasting develper time
> trying to test (let alone benchmark) these things? What is the
> oldest vesion of the Intel compilers we should allow?
>
>
> ...thanks!....dac
>
>
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--
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Received on Mon Mar 26 2018 - 08:00:03 PDT
