From d0756e01b3e3a375f72ee1d3f079856a509856c3 Mon Sep 17 00:00:00 2001 From: germann_e Date: Mon, 12 May 2025 12:03:39 +0200 Subject: [PATCH] FIX: load new cmake for q-e GPU GH build to approx. work --- pages/merlin7/05-Software-Support/quantum-espresso.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/pages/merlin7/05-Software-Support/quantum-espresso.md b/pages/merlin7/05-Software-Support/quantum-espresso.md index d781cfe..f8104ad 100644 --- a/pages/merlin7/05-Software-Support/quantum-espresso.md +++ b/pages/merlin7/05-Software-Support/quantum-espresso.md @@ -117,11 +117,13 @@ make [-jN] ``` #### GH200 +Unfortunately this doesn't work with the develop version of Q-E, it fails at ~40% because of an internal 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 or try to correct the fortran module that fails... + ```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 +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 cd mkdir build