The problem is not related to the number of the CPU assigned to the job. Before this problem, I had an error with the Nvidia driver configuration in a way that I couldn't detect the GPUs by 'nvidia-smi', after solving that error by running 'NVIDIA-Linux-x86_64-410.79.run --no-drm' I have encountered this error. Appreciate very much any help!
PS Before the first problem, I could run similar jobs smoothly
command: sbatch md.s
sbatch: error: Batch job submission failed: Requested node configuration is not available
command: 'sinfo -o "%g %.10R %.20l %.10c"'
GROUPS PARTITION TIMELIMIT CPUS
all gpucompute infinite 32
command:'sinfo -Nl'
Thu Sep 24 21:06:35 2020
NODELIST NODES PARTITION STATE CPUS S:C:T MEMORY TMP_DISK WEIGHT AVAIL_FE REASON
fwb-lab-tesla1 1 gpucompute* down* 32 32:1:1 64000 0 1 (null) Not responding
md.s
!/bin/bash
SBATCH --job-name=Seq1_md1
SBATCH --nodes=1
SBATCH --cpus-per-task=2
SBATCH --mem=3GB
SBATCH --mem-per-cpu=1gb
SBATCH --gres=gpu:Titan
SBATCH --mail-user=shirin.jamshidi@kcl.ac.uk
SBATCH --mail-type=ALL
module purge
module load amber/openmpi/intel/16.06
Navigate where data is
cd /home/SCRATCH/Seq1
mpirun -np 1 pmemd.cuda.MPI -O -i md1.in -o Seq1_md1.out -p Seq1.prmtop -c Seq1_min2.rst -r Seq1_md1.rst -x Seq1_md1.mdcrd -e Seq1_md1.mden -ref Seq1_min2.rst > md1.log