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ADD: steps for QE development compilation with Spack
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germann_e 2025-05-14 15:39:22 +02:00
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pages/merlin7/05-Software-Support/quantum-espresso.md
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@ -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