Compiling NWChem 6.6 Error INTEL 16.1 MKL and openmpi

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Just Got Here
Threads 1
Posts 1
12:31:56 PM PDT - Tue, Mar 15th 2016
Hi all,

It's been giving following error repeatedly.

ENV

setenv NWCHEM_TOP /scratch/NWChem-6.6
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES "pnnl"
setenv NWCHEM_EXECUTABLE ${NWCHEM_TOP}/bin/LINUX64/nwchem
setenv LARGE_FILES TRUE
setenv USE_NOFSCHECK TRUE
setenv NWCHEM_LONG_PATHS Y
setenv ENABLE_COMPONENT yes
setenv MRCC_THEORY TRUE
setenv TCGRSH /usr/bin/ssh
setenv BLASOPT "-L/opt/intel/compilers_and_libraries_2016.1.150/linux/mkl/lib/intel64_lin -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
setenv FC ifort
setenv MSG_COMMS MPI
setenv USE_SUBGROUPS yes
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv PYTHON_EXE /usr/bin/python
setenv USE_PYTHONCONFIG Y
setenv PYTHONCONFIGDIR config-x86_64-linux-gnu
setenv USE_PYTHON64 yes
setenv PYTHONHOME /usr
setenv PYTHONVERSION 2.7
setenv PYTHONLIBTYPE so
setenv PYTHONPATH ./:${NWCHEM_TOP}/contrib/python/:/usr/lib64/python2.7/site-packages/
cd $NWCHEM_TOP/src

% setenv PATH /opt/openmpi/1.6.5/bin:$PATH
% module load intel/icc/16.1 intel/mkl/16.1
%
% make nwchem_config > make.log
config/makefile.h:141: /scratch/NWChem-6.6/src/config/nwchem_config.h: No such file or directory
cat: /scratch/NWChem-6.6/src/tools/build/config.h: No such file or directory
cat: /scratch/NWChem-6.6/src/tools/build/config.h: No such file or directory
% make >& make2.log &

you can find make.log from here
https://www.dropbox.com/s/kiy61t9vlrst2m0/make.log?dl=0

and you can find make2.log from here
https://www.dropbox.com/s/pf1uwdh1w8ehlhj/make2.log?dl=0

Regards,
-Sahan-
Edited On 12:32:20 PM PDT - Tue, Mar 15th 2016 by Sahan

Just Got Here
Threads 1
Posts 3
8:11:39 AM PDT - Wed, May 4th 2016
Hi,

I got exactly the same error in 'make nwchem_config'

config/makefile.h:141: ../software/nwchem/6.6/src/config/nwchem_config.h: No such file or directory
cat: ../software/nwchem/6.6/src/tools/build/config.h: No such file or directory
make -C config -f make_nwchem_config NWCHEM_MODULES="all"
grep: ../software/nwchem/6.6/src/tools/build/Makefile: No such file or directory

and the config.log file under
../src/tools/build
failed with
configure: exit 77

Strangely I built 6.5 with the same settings a year ago without problem on the same system.

Anyone has any suggestions?

Thanks,
Jemmy


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