Re: [AMBER-Developers] First AmberTools release candidate

From: Volodymyr Babin <>
Date: Tue, 16 Mar 2010 16:01:41 -0400 (EDT)

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'
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
: 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; \
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

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Received on Tue Mar 16 2010 - 13:30:03 PDT
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