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FIX: update docu for QE GH 7.4.1
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germann_e 2025-06-02 16:13:43 +02:00
parent 0d2c22d5e4
commit 4af3f996d2
1 changed files with 9 additions and 19 deletions
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pages/merlin7/05-Software-Support/quantum-espresso.md
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@ -23,16 +23,14 @@ Quantum ESPRESSO is an open initiative, in collaboration with many groups world-
### A100 nodes
```bash
module purge
module use Spack
module use unstable
module use Spack unstable
module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
```
### GH nodes
```bash
module purge
module use Spack
module use unstable
module load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu quantum-espresso/7.4-gpu-omp
module use Spack unstable
module load nvhpc/25.3 openmpi/5.0.7-e3bf-GH200-gpu quantum-espresso/7.4.1-gxvj-gpu-omp
```
### SBATCH A100, 1 GPU, 64 OpenMP threads, one MPI rank example
@ -58,8 +56,7 @@ export OMP_PLACES=threads
# Load necessary modules
module purge
module use Spack
module use unstable
module use Spack unstable
module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
"srun" '$(which pw.x)' '-npool' '1' '-in' 'aiida.in' > "aiida.out"
@ -88,8 +85,7 @@ spack:
```bash
module purge
module use Spack
module use unstable
module use Spack unstable
module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u
cd <path to QE source directory>
@ -104,8 +100,7 @@ make [-jN]
```bash
module purge
module use Spack
module use unstable
module use Spack unstable
module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu fftw/3.3.10.6-qbxu-omp hdf5/develop-2.0-rjgu netlib-scalapack/2.2.2-3hgw cmake/3.31.6-oe7u
cd <path to QE source directory>
@ -119,18 +114,13 @@ make [-jN]
#### GH200
[![Pipeline](https://gitea.psi.ch/HPCE/spack-psi/actions/workflows/q-e_gh_merlin7.yml/badge.svg?branch=main)](https://gitea.psi.ch/HPCE/spack-psi)
Unfortunately this doesn't work with the develop version of Q-E, it fails at ~40% because of an internal compiler error. This could be solved with a new nvhpc compiler, but since PSI decided to go away from GH nodes I am not sure this is worth invastigating. Please go back to A100 if you absolutely want the develop version or try to go back to 7.4 for the fortran module that fail...
!! UPDATE: Actually it works with qe-7.4! So you can also just checkout from this branch and not development and add your changes to this branch !!
```bash
module purge
module use Spack
module use unstable
module load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu fftw/3.3.10-omp hdf5/1.14.5-zi5b nvpl-blas/0.3.0-omp nvpl-lapack/0.2.3.1-omp netlib-scalapack/2.2.0 cmake/3.30.5-f4b7
module use Spack unstable
module load nvhpc/25.3 openmpi/5.0.7-e3bf-GH200-gpu fftw/3.3.10-sfpw-omp hdf5/develop-2.0-ztvo nvpl-blas/0.4.0.1-3zpg nvpl-lapack/0.3.0-ymy5 netlib-scalapack/2.2.2-qrhq cmake/3.31.6-5dl7
cd <path to QE source directory>
git checkout qe-7.4 # + cherry-pick your changes or rebase
mkdir build
cd build