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FIX: load new cmake for q-e GPU GH build to approx. work
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germann_e
2025-05-12 12:03:39 +02:00
parent 1aa2b07d17
commit d0756e01b3
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pages/merlin7/05-Software-Support/quantum-espresso.md
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@ -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 <path to QE source directory>
mkdir build