From 1757aad9ca9ff66a3a5b0bc7dd85e13399681671 Mon Sep 17 00:00:00 2001 From: germann_e Date: Wed, 14 May 2025 15:39:22 +0200 Subject: [PATCH] ADD: steps for QE development compilation with Spack --- .../05-Software-Support/quantum-espresso.md | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/pages/merlin7/05-Software-Support/quantum-espresso.md b/pages/merlin7/05-Software-Support/quantum-espresso.md index 04df72d..86763d3 100644 --- a/pages/merlin7/05-Software-Support/quantum-espresso.md +++ b/pages/merlin7/05-Software-Support/quantum-espresso.md @@ -67,8 +67,10 @@ module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gp ## Developing your own GPU code ### Spack -1. ```spack config edit ``` -2. Add granularity: microarchitectures to your config (if you use nvhpc compiler! Not needed for CPU builds!) +1. Salloc on a GPU node (ALSO FOR CPU CODE!!) + ```salloc --partition=a100-interactive --clusters=gmerlin7 --time=01:00:00 --ntasks=16 --nodes=1 --gpus=2 --mem=40000``` +2. ```spack config edit ``` +3. Add granularity: microarchitectures to your config (if you use nvhpc compiler! Not needed for CPU builds!) ```bash spack: concretizer: @@ -76,10 +78,11 @@ spack: targets: granularity: microarchitectures ``` -3. ```spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU``` -3. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU``` -5. ```spack develop quantum-espresso@develop # clone your code under /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso``` -6. ```spack install -v quantum-espresso@develop``` +4. ```spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU``` +5. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU``` +6. ```spack develop quantum-espresso@develop # clone the code under /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso``` +7. Make changes in /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso +8. Build: ```spack install [-jN] -v --until=build quantum-espresso@develop``` ### Environment modules #### CPU