ADD: cpu sbatch script for Gromacs

pages/merlin7/05-Software-Support/gromacs.md

@@ -33,6 +33,30 @@ 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
 ```
+
+### SBATCH CPU, 4 MPI ranks, 16 OMP threads
+```bash
+#!/bin/bash
+#SBATCH --time=00:10:00      # maximum execution time of 10 minutes
+#SBATCH --nodes=1            # requesting 1 compute node
+#SBATCH --ntasks=4           # use 4 MPI rank (task)
+#SBATCH --partition=hourly
+#SBATCH --cpus-per-task=16 # modify this number of CPU cores per MPI task
+#SBATCH --output=_scheduler-stdout.txt
+#SBATCH --error=_scheduler-stderr.txt
+
+unset PMODULES_ENV
+module purge
+module use Spack unstable
+module load gcc/12.3 openmpi/5.0.7-ax23-A100-gpu gromacs/2025.2-whcq-omp
+
+export FI_CXI_RX_MATCH_MODE=software
+
+# Add your input (tpr) file in the command below
+srun gmx_mpi grompp -f step6.0_minimization.mdp -o step6.0_minimization.tpr -c step5_input.gro -r step5_input.gro -p topol.top -n index.ndx
+srun gmx_mpi mdrun -s step6.0_minimization.tpr -pin on -ntomp ${SLURM_CPUS_PER_TASK}
+```
+
 ### SBATCH A100, 4 GPU, 16 OMP threads, 4 MPI ranks
 ```bash
 #!/bin/bash