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ADD: q-e@7.5
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germann_e
2025-11-28 18:01:36 +01:00
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pages/merlin7/05-Software-Support/quantum-espresso.md
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@@ -20,6 +20,20 @@ Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electr
Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Scientific work done using Quantum ESPRESSO should contain an explicit acknowledgment and reference to the main papers (see Quantum Espresso Homepage for the details). Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Scientific work done using Quantum ESPRESSO should contain an explicit acknowledgment and reference to the main papers (see Quantum Espresso Homepage for the details).
## How to run on Merlin7 ## How to run on Merlin7
### 7.5
### CPU nodes
```bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.9-xqhy-A100-gpu quantum-espresso/7.5-zfwh-omp
```
### GH nodes
```bash
module purge
module use Spack unstable
module load nvhpc/25.7 openmpi/4.1.8-l3jj-GH200-gpu quantum-espresso/7.5-2ysd-gpu-omp
```
### 7.4.1
### A100 nodes ### A100 nodes
```bash ```bash
module purge module purge