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FIX: actuall qe-7.4 GH works, just not develop branch
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germann_e 2025-05-12 13:55:42 +02:00
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pages/merlin7/05-Software-Support/quantum-espresso.md
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@ -117,7 +117,9 @@ 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...
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
@ -126,6 +128,7 @@ 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
cd <path to QE source directory>
git checkout qe-7.4 # + cherry-pick your changes or rebase
mkdir build
cd build