Closed koroki closed 7 months ago
i don't know but sometimes there are issues with interrupted builds. try cd $NWCHEM_TOP/src/nwpc && make realclean ; make && cd $NWCHEM_TOP/src && make link
fixes it.
it's not your issue but note that ifort
has been deprecated. it's a good idea to move to ifx
. https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/Deprecation-of-The-Intel-Fortran-Compiler-Classic-ifort/post/1541699
@koroki These settings are causing your compilation to fail
export USE_MPI=n
export USE_MPIF=n
export USE_MPIF4=n
Please try the following
export USE_MPI=y
unser USE_MPIF
unset USE_MPIF4
cd $NWCHEM_TOP/src/nwpw
make clean
make FC=ifort
cd ..
make FC=ifort link
@koroki Please use the users' forum for this kind of problems https://groups.google.com/g/nwchem-forum
Simply, I cannot compile nwchem 7.2.2 with ifort.
I'm using this options: export NWCHEM_TOP=/home/XXXX/nwchem/nwchem-7.2.2_compl02 export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI-PR
export NWCHEM_MODULES="all python" export USE_MPI=n export USE_MPIF=n export USE_MPIF4=n export USE_INTERNALBLAS=y
cd $NWCHEM_TOP/src make nwchem_config
ifort
make FC=ifort
The compilations works without any problem until the final compilation of nwchem, that many undefined references, allways related with D3DB.
I only charge the ifort module in the cluster or the ompi. I have the same error with ifort and openmpi. I'm a little bit lost. Did I do something wrong?