Amber SLURM Dosyası
SLURM betik dosyanızı aşağıdaki gibi yapilandirabilirsiniz. Node sayısını (-N) ve de --ntasks (-n) parametresini probleminizin gereksinimlerine göre değiştirebilirsiniz (https://slurm.schedmd.com/sbatch.html)
Amber_MPI.slurm
#!/bin/bash
#SBATCH -p orfoz
#SBATCH -A kullanici_adi
#SBATCH -J jobname
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 55
#SBATCH -C weka
#SBATCH --time=3-00:00:00
export OMP_NUM_THREADS=1
export OMPI_MCA_btl_openib_allow_ib=1
echo "SLURM_NODELIST $SLURM_NODELIST"
echo "NUMBER OF CORES $SLURM_NTASKS"
module purge
module load lib/openmpi/5.0.4
source /arf/home/username/amber24/amber.sh
mpirun calistirma komutu
exit
#!/bin/bash
#SBATCH -p hamsi
#SBATCH -A kullanici_adi
#SBATCH -J jobname
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 54
#SBATCH -C weka
#SBATCH --time=3-00:00:00
export OMP_NUM_THREADS=1
export OMPI_MCA_btl_openib_allow_ib=1
echo "SLURM_NODELIST $SLURM_NODELIST"
echo "NUMBER OF CORES $SLURM_NTASKS"
module purge
module load lib/openmpi/5.0.4
source /arf/home/username/amber24/amber.sh
mpirun calistirma komutu
exit
#!/bin/bash
#SBATCH -p barbun
#SBATCH -A kullanici_adi
#SBATCH -J jobname
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 20
#SBATCH --time=3-00:00:00
#SBATCH --output=slurm-%j.out
#SBATCH --output=slurm-%j.err
export OMP_NUM_THREADS=1
export OMPI_MCA_btl_openib_allow_ib=1
echo "SLURM_NODELIST $SLURM_NODELIST"
echo "NUMBER OF CORES $SLURM_NTASKS"
module purge
module load lib/openmpi/5.0.4
source /arf/home/username/amber24/amber.sh
mpirun calistirma komutu
exit
Amber_CudaMPI.slurm
#!/bin/bash
#SBATCH -p barbun-cuda
#SBATCH -A kullanici_adi
#SBATCH -J jobname
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 20
#SBATCH --gres=gpu:1
#SBATCH --time=3-00:00:00
#SBATCH --output=slurm-%j.out
#SBATCH --output=slurm-%j.err
export OMP_NUM_THREADS=1
export OMPI_MCA_btl_openib_allow_ib=1
echo "SLURM_NODELIST $SLURM_NODELIST"
echo "NUMBER OF CORES $SLURM_NTASKS"
export CUDA_VISIBLE_DEVICES=0
module purge
module load lib/cuda/12.4
module load lib/openmpi/5.0.4-cuda-12.4
source /arf/home/username/amber-ulak/amber24/amber.sh
mpirun calistirma komutu
exit
#!/bin/bash
#SBATCH -p akya-cuda
#SBATCH -A kullanici_adi
#SBATCH -J jobname
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 10
#SBATCH --gres=gpu:1
#SBATCH --time=3-00:00:00
#SBATCH --output=slurm-%j.out
#SBATCH --output=slurm-%j.err
export OMP_NUM_THREADS=1
export OMPI_MCA_btl_openib_allow_ib=1
echo "SLURM_NODELIST $SLURM_NODELIST"
echo "NUMBER OF CORES $SLURM_NTASKS"
export CUDA_VISIBLE_DEVICES=0
module purge
module load lib/cuda/12.4
module load lib/openmpi/5.0.4-cuda-12.4
source /arf/home/username/amber-ulak/amber24/amber.sh
mpirun calistirma komutu
exit
Not
GPU kullanımı için aşağıdaki dökümantasyon sayfamızı inceleyebilirsiniz: