Compilation issue of the latest yambo with nvcc and nvfortran from NVIDIA HPC SDK.

[alberasson]

Dear All,
I previously installed Yambo-5.1.1 with nvcc and nvfortran from NVIDIA HPC SDK with the help of Nicola's suggestion. I upgraded the HPC SDK to the latest Cuda 12.2 version and downloaded the latest Yambo code.
I keep the latest configuration suggesstion of Nicola, which is:
export FC=nvfortran
export F77=nvfortran
export CC=nvc
export MPIFC=mpif90
export MPIF77=mpif77
export MPICC=mpicc
export MPICXX=mpic++
export CPP='cpp -E'
export FPP="nvfortran -Mpreprocess -E"

./configure \
--with-blas-libs="-lblas" \
--with-lapack-libs="-llapack" \
--enable-cuda=cuda12.2,cc75 \
--enable-mpi --enable-open-mp \
--enable-msgs-comps \
--enable-time-profile \
--enable-memory-profile

The compilation failed with the following error:
make[2]: *** [/usr/share/q-e/yambo/config/mk/local/rules.mk:9: mod_pars.o] Error 2
make[2]: *** Waiting for unfinished jobs....
(echo "\t[src/modules] mod_drivers" )
\t[src/modules] mod_drivers
(echo "\t[src/modules] mod_openmp" )
\t[src/modules] mod_openmp
(echo "\t[src/modules] mod_lexical_sort" )
\t[src/modules] mod_lexical_sort
(echo "\t[src/modules] mod_cusolverdn_y" )
\t[src/modules] mod_cusolverdn_y
\t[driver] yambo (setup)
yambo linking failed. Check log/compile_yambo.log
make[1]: *** [config/mk/global/actions/compile_yambo.mk:42: yambo] Error 1
yambo build failed


I will appreciate any suggestions to solve this issue.

Kind regards

Albert

[Nicola Spallanzani]

Hi Albert,
could you send the file log/compile_yambo.log and also the file config/report ?

Best,
Nicola

[alberasson]

Thank you, Nicola,

I have attached the requested files.

Kind regards

[Nicola Spallanzani]

Hi Albert,
it seams yambo is trying to use some of the libraries installed previously and compiling some other. But since you have changed the version of the compiler it is better to start from scratch recompiling all the libraries.
In fact the error is related to the missing of the netcdf module, one of the libraries that is trying to recompile but that depends on the hdf5 library that was compiled with the old compiler. If you check the file log/compile_netcdf.log probably it reports the failure of the netcdf compilation.

So, my suggestion is to compile everything from scratch, also the libraries, in a new directory.

Best,
Nicola