NWChem 6.6 gfortran+MKL

From NWChem

Viewed 211 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 1
Hello. I've attempted to compile NWChem for several times either with basic recommended settings and customized. The OS is Ubuntu 16.04, the math library is from Intel Parallel XE 2015, gfortran 5.4.0 and OpenMPI installed with apt-get.
The settings I used for this build are:
export NWCHEM_TARGET=LINUX64
export LARGE_FILES=TRUE
export USE_MPI=y
export MKL_ROOT=/opt/intel/mkl
export F95ROOT=/opt/intel/mkl
export BLAS_SIZE=8
export BLASOPT=" ${F95ROOT}/lib/intel64/libmkl_blas95_ilp64.a ${F95ROOT}/lib/intel64/libmkl_lapack95_ilp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_ilp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl"
make nwchem_config
make FC=gfortran FFLAGS="-fdefault-integer-8 -I${F95ROOT}/include/intel64/ilp64 -m64 -I${MKLROOT}/include"

The BLASOPT section was obviously taken from Intel MKL Link Line Advisor.
I had no luck for some reason. Please help me to customize the settings in the right way.
Here are the logs of attempted build:
nwchem_config.log
make.log
Edited On 3:34:19 AM PDT - Sat, Apr 15th 2017 by Dishu1


Forum >> NWChem's corner >> Compiling NWChem



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC