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)
>>
>> _______________________________________________
>> 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
--
-------------------------
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
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http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Wed Mar 23 2016 - 13:30:04 PDT
