ADD: gromacs@2025.3 all systems
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2025-11-27 16:41:02 +01:00
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@@ -18,6 +18,7 @@ It is primarily designed for biochemical molecules like proteins, lipids and nuc
GROMACS is a joint effort, with contributions from developers around the world: users agree to acknowledge use of GROMACS in any reports or publications of results obtained with the Software (see GROMACS Homepage for details).
## How to run on Merlin7
## 2025.2
### CPU nodes
```bash
module use Spack unstable
@@ -33,6 +34,22 @@ module load gcc/12.3 openmpi/5.0.7-3vzj-A100-gpu gromacs/2025.2-vbj4-A100-gpu-om
module use Spack unstable
module load gcc/12.3 openmpi/5.0.7-blxc-GH200-gpu gromacs/2025.2-cjnq-GH200-gpu-omp
```
## 2025.3
### CPU nodes
```bash
module use Spack unstable
module load gcc/12.3 openmpi/5.0.9-n4yf-A100-gpu gromacs/2025.3-6ken-omp
```
### A100 nodes
```bash
module use Spack unstable
module load gcc/12.3 openmpi/5.0.9-xqhy-A100-gpu gromacs/2025.3-ohlj-A100-gpu-omp
```
### GH nodes
```bash
module use Spack unstable
module load gcc/12.3 openmpi/5.0.9-inxi-GH200-gpu gromacs/2025.3-yqlu-GH200-gpu-omp
```
### SBATCH CPU, 4 MPI ranks, 16 OMP threads
```bash