gromacs : modif batchs ion_channel sur jean-zay-cpu

Gromacs/machines/jean-zay-cpu/batch_large_ion_channel.slurm

@@ -3,10 +3,10 @@
 #SBATCH -t 00:30:00
 #SBATCH --hint=nomultithread
 #SBATCH -A qbg@cpu
-#SBATCH --nodes=16
+#SBATCH --nodes=64
 #SBATCH --ntasks=128
-#SBATCH --ntasks-per-node=8
-#SBATCH --cpus-per-task=5
+#SBATCH --ntasks-per-node=2
+#SBATCH --cpus-per-task=20
 
 module purge
 module load intel-compilers/18.0.1 intel-mpi/18.0.1 intel-mkl/18.0.1
@@ -20,7 +20,6 @@ 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 -pin off -notunepme -maxh 0.5 -ntomp $SLURM_CPUS_PER_TASK -nsteps 1000000 -noconfout -s ion_channel.tpr -deffnm large_ion_channel -resethway

Gromacs/machines/jean-zay-cpu/batch_small_ion_channel.slurm

@@ -4,10 +4,10 @@
 #SBATCH --hint=nomultithread
 #SBATCH --qos=qos_cpu-dev
 #SBATCH -A qbg@cpu
-#SBATCH --nodes=2
-#SBATCH --ntasks=20
-#SBATCH --ntasks-per-node=10
-#SBATCH --cpus-per-task=4
+#SBATCH --nodes=4
+#SBATCH --ntasks=8
+#SBATCH --ntasks-per-node=2
+#SBATCH --cpus-per-task=20
 
 module purge
 module load intel-compilers/18.0.1 intel-mpi/18.0.1 intel-mkl/18.0.1
@@ -21,7 +21,6 @@ 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 -pin off -notunepme -maxh 0.5 -ntomp $SLURM_CPUS_PER_TASK -nsteps 20000 -noconfout -s ion_channel.tpr -deffnm small_ion_channel -resethway