Dear HPC staff,
First of all thank you for all your help this year.
I’m writing you regarding an issue that occurred today on the baobab cluster when I was trying to run a gromacs simulation: I submitted a job about two days ago that was queuing because no nods were available on the partition, but it appears like the reason changed to “BadConstraints” (job ID 14072175). When I tried to copy/paste the folder and launch another job to check what was going on, it appears that I couldn’t launch a new job with the exact same batch file (except for the job name). I got the following error when submitting my job, which didn’t appear this year with the same batch file: sbatch: error: Batch job submission failed: Requested node configuration is not available
Is there something I am doing wrong in my batchfile by any chance? I join it hereunder:
#!/bin/bash
#SBATCH --job-name="SMDAGLC4"
#SBATCH --mail-type=ALL
#SBATCH --mail-user=louis.perrin@unige.ch
#SBATCH --time=12:00:00
#SBATCH --ntasks-per-core=1
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=1
#SBATCH --partition=shared-gpu
#SBATCH --gpus=turing:1
#========================================
module load GCC/11.3.0
module load OpenMPI/4.1.4
module load GROMACS/2023.1-CUDA-11.7.0
export OMP_NUM_THREADS=8
srun gmx_mpi grompp -f smd_conseq.mdp -o smd.tpr -c step6.6_equilibration.gro -r step5_input.pdb -p topol.top -n index.ndx -maxwarn 1
srun gmx_mpi mdrun -ntomp 8 -deffnm smd -pin on -nb gpu -cpi smd.cpt
Best regards,
Louis Perrin