Dear all,
I've been struggling for a couple of days with the compilation of NWChem in our cluster under Centos 7.3. I would be really thankful if someone could provide me with some assistance.
I've downloaded the source code and applied all available patches. Then, I compiled the source with gfortran and openmpi following the settings suggested in the website:
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export USE_64TO32=y
export BLAS_SIZE=4
export BLASOPT="-lopenblas -lpthread -lrt"
export SCALAPACK_SIZE=4
export SCALAPACK="-L/usr/lib64/openmpi/lib -lscalapack -lmpiblacs"
export ELPA="-I/usr/lib64/gfortran/modules/openmpi -L/usr/lib64/openmpi/lib -lelpa"
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib//usr/lib64/compat-openmpi16/lib/:$LD_LIBRARY_PATH
export PATH=/usr/lib64/openmpi/bin/:$PATH
LD_LIBRARY_PATH includes also /usr/lib64/compat-openmpi16/lib/, which is where the libmpi_f77.so and libmpi_f90.so libraries (requested by elpa) are.
Then I followed:
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make
and I obtained a binary, which produced a segmentation fault error upon execution, although I had applied the Ga_argv patch. I reapplied it to make sure but the program confirmed it had been applied already.
I had also compiled it with the MKL libraries, setting BLASOPT to:
-L/opt/intel/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
according to the intel link advisor. But the binary so produced also produced a segmentation fault.
Then I deleted everything, re untared NWChem and recompiled it with MKL and 64bits integers (unsetting USE_64TO32) according to:
-L/opt/intel/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_gf_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
However this time make reported too many errors when linking and couldn't produce the nwchem binary.
I've also tried the rpm packages from the EPEL repository, but nwchem is empty and nwchem-common doesn't contain all the sources.
I'm using gfortran 4.8.5, make 3.82 and openmpi 1.10.3.
Any guidance and help would be really appreciated. If you need more input, let me know
Thanks a lot.
Cheers
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