gromacs : ajout script batch_large_BSG.slurm pour jean-zay-gpu

Gromacs/machines/jean-zay-gpu/batch_large_BSG.slurm

+#!/bin/bash
+#SBATCH -J gr_ion_channel
+#SBATCH -t 00:30:00
+#SBATCH --hint=nomultithread
+# #SBATCH --qos=qos_gpu-dev
+#SBATCH -A qbg@gpu
+#SBATCH --nodes=7
+#SBATCH --ntasks=280
+#SBATCH --ntasks-per-node=40
+#SBATCH --cpus-per-task=1
+#SBATCH --gres=gpu:4
+
+module purge
+module load intel-compilers/18.0.1 intel-mpi/18.0.1 intel-mkl/18.0.1 gcc/6.5.0 cuda/10.1.1
+
+export PATH=GROMACS_HOME/bin:$PATH
+export LD_LIBRARY_PATH=GROMACS_HOME/lib64:$LD_LIBRARY_PATH
+export PKG_CONFIG_PATH=GROMACS_HOME/lib64/pkgconfig:$PKG_CONFIG_PATH
+export GMXBIN=GROMACS_HOME/bin
+export GMXLDLIB=GROMACS_HOME /lib64
+export GMXDATA=GROMACS_HOME/share/gromacs
+
+export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+export KMP_HW_SUBSET=1T
+export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+export KMP_AFFINITY=compact,1,0,granularity=fine
+
+srun -n $SLURM_NTASKS  gmx_mpi mdrun -g -pin off -notunepme -maxh 0.5 -ntomp $SLURM_CPUS_PER_TASK -nsteps 20000 -noconfout -s systWT250nsGr2018woEne.tpr  -deffnm bench280 -resethway
+grep Performance slurm* > results