Compilation trouble of Yambo-5.1.1 with nvcc and nvfortran from NVIDIA HPC SDK.

[alberasson]

Dear all,
I am trying to install Yambo-5.1.1 either alone or with quantum espresso. I used nvcc and nvfortran from NVIDIA HPC SDK. In both cases, the configuration fails with the error :

"configure: testing FC-preprocessor pgfortran -Mpreprocess -E
checking if FC precompiler works on FC source... no
configure: error: Found FC precompiler problems in processing FC source."

I have used the configuration suggested by Daniele Varsano » Sat Jun 12, 2021, 4:43 am.
In short, here is the adapted suggested summary:
export FC=pgf90 or nvfortran
export F77=pgfortran or pg77, nvfortran
export CPP='cpp -E'
export CC=pgcc
export FPP="pgfortran -Mpreprocess -E"
export F90SUFFIX=".f90"
export MPIFC=mpifort
export MPIF77=mpifort
export MPICC=mpicc
...
./configure FC=$FC F77=$F77 CPP="cpp -E" CC=$CC MPIFC=$MPIFC MPIF77=$MPIF77 MPICC=$MPICC \
--with-blas-libs="-lblas" \
--with-lapack-libs="-llapack" \
--enable-cuda=cuda11.7,cc70 \
--enable-mpi --enable-open-mp \
--enable-msgs-comps \
--enable-time-profile \
--enable-memory-profile

I am using NVIDIA HPC SDK on the centos 8 stream, in which quantum espresso work without problem.

I will appreciate any suggestions.

Kinds regards

Albert

[Nicola Spallanzani]

Dear Albert,
the problem is the Fortran preprocessor, so simply with this modification it should works:
export FPP="nvfortran -Mpreprocess -E"

But, I suggest you this full procedure:

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=cuda11.7,cc70 \
--enable-mpi --enable-open-mp \
--enable-msgs-comps \
--enable-time-profile \
--enable-memory-profile

Best regards,
Nicola

PS: check if the cuda 11.7 is the one used in the nvhpc sdk.

Code: Select all

ls -l $NVHPC_ROOT/cuda

[alberasson]

Dear Nicola,

Thank you for your suggestion. Using export FPP="nvfortran -Mpreprocess -E" doesn't solve the Fortran preprocessor issue. I have checked Cuda 11.7 is the one used in the nvhpc sdk.
Is it possible to have a make.inc of Yambo-5.1.1, which I could modify to bypass this issue?

Kind Regards

Albert

[alberasson]

Dear Nicola,

Thank you for your suggestion. I just migrated to the centos 9 stream, and the compilation was successful. The problem was due centos 8 stream.

Kind Regards

Albert

[pyadav]

Dear team Yambo,

I'm trying to install version 5.1.1 but facing the following error message-

Code: Select all

make[2]: *** [qeh5_module.o] Error 1
make[1]: *** [p2y] Error 1
p2y build failed

The 'config.log' file is attached for reference.

config.log

Can someone please help with this?
Thank you,

Pushpendra

[Nicola Spallanzani]

Dear Pushpendra,
from the config.log I see that probably there is a problem with the path of the intel installation. But I'm not sure this can be the problem that causes the error.
Anyway, could you send the config/report file and the last file written in the log/ directory?

Best regerds,
Nicola