On 9/3/13 1:47 PM, Guanglei Cui wrote:
Dear GMX users,
I'm attempting to compile gromacs 4.6.3 with an older Intel compiler (ver
11.x). Here is how I compiled FFTW,
./configure CC=icc F77=ifort CFLAGS="-O3 -gcc"
--prefix=/tmp/gromacs-4.6.3/fftw-3.3.3/build-intel-threads --enable-threads
--enable-sse2 --with-combined-threads --with-our-malloc16 --enable-float
And, here is how I invoked cmake,
CC=icc CXX=icpc ../cmake-2.8.11/bin/cmake .. -DGMX_FFT_LIBRARY=fftw3
-DFFTWF_LIBRARY=/tmp/gromacs-4.6.3/fftw-3.3.3/build-intel-threads/lib/libfftw3f.a
-DFFTWF_INCLUDE_DIR=/tmp/gromacs-4.6.3/fftw-3.3.3/build-intel-threads/include
-DBUILD_SHARED_LIBS=no
-DCMAKE_INSTALL_PREFIX=/home/gc603449/APPLICATIONS/gromac-4.6.3/thread-float-static
-DREGRESSIONTEST_PATH=/tmp/gromacs-4.6.3/regressiontests-4.6.1
When I ran 'make check', 39 out of 142 kernel tests failed, and 2 out of 9
free energy tests failed.
This is my first time to compile gromacs, which I am not very familiar
with. I wonder if anyone can kindly point out what has gone wrong, and
where to look for hints. Any help is much appreciated.
Best regards,
--
Guanglei Cui
PS: I am aware of a warning about using older Intel compilers with 4.6.3,
but that's the only quality compiler I got. The gcc compiler I have access
to is too old (ver 4.1.x)
I assume what you're referring to is http://redmine.gromacs.org/issues/1126, so
it should be pretty clear (and cmake reminds you) that there are expected
regression test failures with this compiler and SSE4.1. I suppose a workaround
is to use a different CPU acceleration, but you'll pay a price in performance.
Outdated compilers can't be expected to handle all the best features Gromacs has
to offer :)
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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