diff --git a/pages/merlin7/05-Software-Support/quantum-espresso.md b/pages/merlin7/05-Software-Support/quantum-espresso.md index ce2a476..71d7f9d 100644 --- a/pages/merlin7/05-Software-Support/quantum-espresso.md +++ b/pages/merlin7/05-Software-Support/quantum-espresso.md @@ -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 @@ -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 @@ -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 -git checkout qe-7.4 # + cherry-pick your changes or rebase mkdir build cd build