just reporting my experience:
opteron/linux: ifort 9.1 + gcc 4.3.4 -- 4 tests formally failed,
but it looks like roundoff; ptraj.MPI passed on 4 cpus
[after replacing icc by gcc in configure]
xeon32/linux: ifort 10.1.022 + icc 10.1.022 + mkl 9.1.023 (probably; not
sure since this is not my computer {university cluster}; the folder name
is mkl91023)
there were some difficulties with MKL:
pb_nlsolver.o(.text+0x1ae7b): more undefined references to `__svml_cosh2'
follow
make[1]: *** [pbsa] Error 1
once I replaced FLIBSF with
FLIBSF= $(LIBDIR)/arpack.a -L/usr/local/intel/mkl91023/lib/32 -lsvml
-lmkl_lapack -lmkl -lpthread
it went through, but stopped again at
qm2_dftb_get_qmmm_forces.o(.text+0x14a2): In function
`qm2_dftb_get_qmmm_forces_.A':
: undefined reference to `vdinvsqrt_'
make[1]: *** [sqm] Error 1
I added -lmkl_ia32 to FLIBSF, and it passed further (I also had to change
FLIBS accordingly)
then it stopped again with
if [ "/gpfs_share/vbabin/amber11/lib/libfftw2xf_intel.a" =
'/gpfs_share/vbabin/amber11/lib/libfftw2xf_intel.a' ]; then\
cd /usr/local/intel/mkl91023//interfaces/fftw2xf && make libi686 \
compiler=intel PRECISION=MKL_DOUBLE \
INSTALL_DIR=/gpfs_share/vbabin/amber11/lib; \
else \
cd ../fftw-2.1.5 && make install; \
fi
make[2]: Entering directory `/usr/local/intel/mkl91023/interfaces/fftw2xf'
make[2]: *** No rule to make target `libi686'. Stop.
make[2]: Leaving directory `/usr/local/intel/mkl91023/interfaces/fftw2xf'
make[1]: *** [/gpfs_share/vbabin/amber11/lib/libfftw2xf_intel.a] Error 2
make[1]: Leaving directory `/gpfs_share/vbabin/amber11/AmberTools/src/nab'
make: *** [serial] Error 2
and I decided to stop with intel+mkl; will try gnu on the same machine
tonight
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Received on Tue Mar 16 2010 - 13:30:03 PDT
