Build worked fine for me. I'll post test results to the Wiki tomorrow.
Thanks!
On Wed, Mar 23, 2016 at 4:25 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> I've cherry picked these changes in. Tests seemed go well. Let me know
> if anyone sees bad things happening...
>
> On Wed, Mar 23, 2016 at 9:41 AM, Brent Krueger <kruegerb.hope.edu> wrote:
> > Thank you Rai and Dan!
> >
> >
> > On Wed, Mar 23, 2016 at 11:33 AM, Daniel Roe <daniel.r.roe.gmail.com>
> wrote:
> >
> >> The version checks seem to work fine for me (caveat: only tested with
> >> Intel 14, Intel 12, and GNU 5). If no one has objections I will cherry
> >> pick this change over to master.
> >>
> >> -Dan
> >>
> >> On Wed, Mar 23, 2016 at 7:41 AM, Rai Nitin <rai.nitin.tcs.com> wrote:
> >> > The configure script has been modified in the intel branch to address
> the
> >> > issues:
> >> >
> >> > 1. Intel specific optimization flags are enabled only for Intel
> compilers
> >> > version 13 to 16.
> >> > 2. OpenMP in Amber build is enabled only for GNU compiler version 4.2
> and
> >> > above.
> >> > 3. OpenMP in Amber build is enabled only for Intel compiler version
> 10.2
> >> > and above.
> >> >
> >> > In case this works fine, these changes can be merged into master
> branch.
> >> >
> >> > Thanks,
> >> > Nitin Rai
> >> >
> >> >
> >> >
> >> > From: Daniel Roe <daniel.r.roe.gmail.com>
> >> > To: AMBER Developers Mailing List <amber-developers.ambermd.org>
> >> > Date: 23-03-2016 08:53
> >> > Subject: [AMBER-Developers] Intel compiler optimizations for
> Intel
> >> > MPI not working for older versions
> >> >
> >> >
> >> >
> >> > Hi,
> >> >
> >> > I've been debugging a build of Amber with an older version of Intel
> >> > compilers with Intel MPI (icc 12.0.0, impi 4.0.1). While building
> >> > pmemd I hit this error:
> >> >
> >> > ifort: command line error: Unrecognized keyword 'array64byte' for
> >> > option '-align'
> >> >
> >> > It seems this flag is a relatively recent introduction (hash ID
> >> > 7b191fe02, Jan. of this year) and only gets added when intel
> >> > compilers are used with intel MPI. If I comment out this section of
> >> > configure2 (between lines 1481 and 1489) the compilation finishes
> >> > successfully. After some more testing the problematic flags seem to be
> >> > '-opt-streaming-cache-evict=0' as well as '-align array64byte'; the
> >> > former causes object files to not be generated by mpiifort.
> >> >
> >> > Based on when these flags were added it seems their addition to
> >> > configure2 is related to the experimental intel MPI/OpenMP code. Do we
> >> > really need these flags for that or will it build without? If the
> >> > flags are necessary, maybe some sort of test should be introduced to
> >> > make sure the underlying compilers support them, or they are only on
> >> > when the MPI/OpenMP build is?
> >> >
> >> > -Dan
> >> >
> >> > --
> >> > -------------------------
> >> > Daniel R. Roe, PhD
> >> > Department of Medicinal Chemistry
> >> > University of Utah
> >> > 30 South 2000 East, Room 307
> >> > Salt Lake City, UT 84112-5820
> >> > http://home.chpc.utah.edu/~cheatham/
> >> > (801) 587-9652
> >> > (801) 585-6208 (Fax)
> >> >
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> >> --
> >> -------------------------
> >> Daniel R. Roe, PhD
> >> Department of Medicinal Chemistry
> >> University of Utah
> >> 30 South 2000 East, Room 307
> >> Salt Lake City, UT 84112-5820
> >> http://home.chpc.utah.edu/~cheatham/
> >> (801) 587-9652
> >> (801) 585-6208 (Fax)
> >>
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> >> http://lists.ambermd.org/mailman/listinfo/amber-developers
> >>
> >
> >
> >
> > --
> > _______________________________________________
> > Brent P. Krueger.....................phone: 616 395 7629
> > Professor.................................fax: 616 395 7118
> > Hope College..........................Schaap Hall 2120
> > Department of Chemistry
> > Holland, MI 49423
> > _______________________________________________
> > AMBER-Developers mailing list
> > AMBER-Developers.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber-developers
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>
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 307
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
_______________________________________________
Brent P. Krueger.....................phone: 616 395 7629
Professor.................................fax: 616 395 7118
Hope College..........................Schaap Hall 2120
Department of Chemistry
Holland, MI 49423
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Wed Mar 23 2016 - 19:30:03 PDT
