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ADD: q-e-sirius support

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germann_e
2025-11-18 16:05:12 +01:00
parent ec88ca089e
commit 1d6e8da71b
1 changed files with 24 additions and 0 deletions
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pages/merlin7/05-Software-Support/quantum-espresso.md
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@@ -127,3 +127,27 @@ cd build
cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON .. cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make [-jN] make [-jN]
``` ```
## Q-E-SIRIUS
SIRIUS enabled fork of QuantumESPRESSO
### CPU
```bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-mx6f
```
### A100 nodes
```bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-lsff-A100-gpu q-e-sirius/1.0.1-7snv-omp
```
### GH nodes
```bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu q-e-sirius/1.0.1-3dwi-omp
```