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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Received on Wed Mar 23 2016 - 07:30:03 PDT
