[QE-users] Help on QE + GPU + OpenMP compilation

[Paolo Giannozzi]

This is what I have used, with some success. If you do not have MKL
libraries, you should get
   BLAS_LIBS=-llapack -lblas
or something like that

Paolo

On Thu, Apr 15, 2021 at 5:27 PM Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> I downloaded the latest development version. Could you share the needed
> configure options and environment variables that allowed you to get a clean
> compilation?
>
> Thank you again,
>
>     Giovanni
>
> On 15 Apr 2021, at 14:50, Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> wrote:
>
> It was the lates stable (qe-6.7-ReleasePack.tgz).
>
> Where can I find the all needed environment variables?
>
> Thanks,
>
> Giovanni
>
> On 15 Apr 2021, at 14:44, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>
> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele <
> giovanni.cantele at spin.cnr.it> wrote:
>
> I’m trying to compile the latest QE version
>>
>
> "latest stable" or "latest development"? GPU support is work in progress
> (or maybe "in regress"): don't count on the stable version to support the
> latest compiler.
>
> I can tell you for sure that with a correct nvidia hpc_sdk 21.3
> installation + all needed environment variables defined + all needed
> configure options (+ MKL libraries: I don't trust too much blas and lapack
> from the nvidia compiler) the latest development version compiles and works.
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210415/e308a780/attachment.html>
-------------- next part --------------
# run this file (e.g. "cuda.sh") as ". ./cuda.sh", then:
# ./configure --enable-openmp  --with-cuda=$CUDA_HOME --with-cuda-cc=XX --with-cuda-runtime=11.0 --without-scalapack
# where XX depends upon the model of GPU: 35,60,70, or whatever makes you win the lottery
export VERSION=21.3
export CUDA_VERSION=11.0

export NVHPC=/opt/nvidia/hpc_sdk

nvcudadir=$NVHPC/Linux_x86_64/$VERSION/cuda
nvcompdir=$NVHPC/Linux_x86_64/$VERSION/compilers
nvmathdir=$NVHPC/Linux_x86_64/$VERSION/math_libs
nvcommdir=$NVHPC/Linux_x86_64/$VERSION/comm_libs

export OPAL_PREFIX=$nvcommdir/mpi

export MANPATH=$MANPATH:$nvcompdir/man

PATH=$nvcudadir/bin:$nvcompdir/bin:$nvcommdir/mpi/bin:$PATH
export PATH

CPATH=$nvcudadir/include:$nvmathdir/include:$nvcommdir/mpi/include:$nvcommdir/nccl/include:$nvcommdir/nvshmem/include:$CPATH
export CPATH

export MKLROOT=/opt/intel/compilers_and_libraries_2020.3.275/linux/mkl
LD_LIBRARY_PATH=$nvcudadir/lib64:$nvcompdir/lib:$nvmathdir/lib64:$nvcommdir/mpi/lib:$nvcommdir/nccl/lib:$nvcommdir/nvshmeme/lib:$MKLROOT/lib/intel64/:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH

export OMPI_FC=nvfortran
export CUDA_HOME=$nvcudadir/$CUDA_VERSION