From: İmren Bayıl (ib57001_at_student.gaziantep.edu.tr)
Date: Mon Feb 14 2022 - 06:38:32 CST
I want to run namd module truba server.My slurm file is
#SBATCH -A ibayil
#SBATCH -J namd-multicore-test
#SBATCH -N 2
#SBATCH -n 16
#SBATCH --time=15-00:00:00
#SBATCH --workdir=/truba_scratch/ibayil/amber
#SBATCH --output=out_slurm/slurm-%j.out
#SBATCH --error=error_slurm/slurm-%j.err
export OMP_NUM_THREADS=2
export
LD_LIBRARY_PATH=/truba/sw/centos7.3/app/namd/2017-11-10-multicore/lib:$LD_LIBRARY_PATH
export PATH=/truba/sw/centos7.3/app/namd/2017-11-10-multicore/bin:$PATH
echo "SLURM_NODELIST $SLURM_NODELIST"
echo "NUMBER OF CORES $SLURM_NTASKS"
wdir=/truba_scratch/ibayil/amber
cd $wdir
infile=$wdir/water.namd
outfile=$wdir/job.log
#tum kuyruklar icin
module load centos7.3/app/namd/2017-11-10-multicore
#cuda kuyrugu icin
#module load centos7.3/app/namd/2017-11-10-multicore-cuda
mpirun /truba/sw/centos7.3/app/namd/2017-11-10-multicore/namd2 <$infile>
$outfile
#$NAMD_DIR/namd2 +p $SLURM_NTASKS +idlepoll water.namd > job.log
But I am getting this error sbatch: error: This does not look like a batch
script. The first
sbatch: error: line must start with #! followed by the path to an
interpreter.
sbatch: error: For instance: #!/bin/sh
could you help me how to fix it
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