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How to install Yambo on a GPU cluster
Posted: Sat Jun 12, 2021 2:05 am
by jasonhan0710
Dear all,
I have noticed that yambo 5.0.x have extended CUDA support. However I have no idea to install it on a GPU machine. Would you please tell me how to install it with CUDA? Thank you!
Best,
Jason
Re: How to install Yambo on a GPU cluster
Posted: Sat Jun 12, 2021 8:43 am
by Daniele Varsano
Dear Jason,
Yambo is ported using CUDA Fortran, you need to compile Yambo using the PGI fortran compiler.
In the GPU supercomputer I use I have this settings:
Code: Select all
module load cuda/10.2
module load hpc-sdk/2020--binary
module load spectrum_mpi/10.3.1--binary
Code: Select all
export FC=pgf90
export F77=pgfortran
export CPP='cpp -E'
export CC=pgcc
export FPP="pgfortran -Mpreprocess -E"
export F90SUFFIX=".f90"
export MPIFC=mpipgifort
export MPIF77=mpipgifort
export MPICC=mpipgicc
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./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=cuda10.2,cc70 \
--enable-mpi --enable-open-mp \
--enable-msgs-comps \
--enable-time-profile \
--enable-memory-profile
Essentially you need to use the directive
according to your GPU cards and compile the code with PGI compiler.
Best,
Daniele
Re: How to install Yambo on a GPU cluster
Posted: Fri Apr 21, 2023 2:29 am
by Dean
Dear all，
I want to build yambo on GPU nodes. However, I just got a serial version, which shows low efficiency.
Here is my setting:
Code: Select all
export PATH=/home/dingym/bin/nvhpc_sdk/Linux_x86_64/23.3/compilers/bin:$PATH
export MANPATH=/home/dingym/bin/nvhpc_sdk/Linux_x86_64/23.3/compilers/man:$MANPATH
Code: Select all
./configure FC=nvfortran F77=nvfortran CC=nvc CPP="cpp -E -P" FPP="pgfortran -Mpreprocess -E" --enable-cuda=cuda11.0,cc80 --enable-msgs-comps --enable-memory-profile --enable-mpi
The setup file is attached.
Any help is appreciated!Thanks in advance.
Re: How to install Yambo on a GPU cluster
Posted: Mon Apr 24, 2023 11:12 am
by Daniele Varsano
Dear Yimin,
it seems that MPI library are not linked. The config.log file would help to spot the reason this happened.
You can try to assign the MPI from the configure as:
./configure CC=nvc FC=nvfortran FPP="nvfortran -Mpreprocess -E" MPIFC=mpif90 ....
and see if it is recognized.
Best,
Daniele
Re: How to install Yambo on a GPU cluster
Posted: Tue Aug 08, 2023 1:06 pm
by vvu
Dears developers!
I want to install Yambo in the IRENE machine in order to use CUDA's GPUs.
I saw in this tutorial for CPUs in IRENE:
https://www.yambo-code.eu/wiki/index.ph ... iot_Curie).
I tried to add: --enable-cuda=cuda11.0,cc70 at the end of the ./configure command for CPUS in IRENE (as in the link above) but it doesn't work.
Could you please help me?
Re: How to install Yambo on a GPU cluster
Posted: Thu Aug 24, 2023 8:59 am
by Daniele Varsano
Dear vvu,
please, sign your post with your name and affiliation, this is a rule of the forum. You can do once for all by filling the signature in your user profile.
In order to understand what is failing can you please post the config.log file?
Best,
Daniele