gromacs: modif des scripts batch_large_BSG.slurm pour les differentes machines

Gromacs/machines/irene-amd/batch_large_BSG.slurm

@@ -3,8 +3,8 @@
 #MSUB -A tgcc0090
 #MSUB -q rome
 #MSUB -m scratch
-#MSUB -T 1800
-#MSUB -N 80
+#MSUB -T 5400
+#MSUB -N 70
 #MSUB -n 560
 #MSUB -c 16
 #MSUB -o slurm.benchBSG.o.%I
@@ -13,7 +13,6 @@
 module purge
 module load intel/18.0.1.163 mpi/intelmpi/2018.0.1.163 cmake/3.9.1
 
-
 export PATH=GROMACS_HOME/bin:$PATH
 export LD_LIBRARY_PATH=GROMACS_HOME/lib64:$LD_LIBRARY_PATH
 export PKG_CONFIG_PATH=GROMACS_HOME/lib64/pkgconfig:$PKG_CONFIG_PATH
@@ -25,5 +24,5 @@ export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
 export KMP_HW_SUBSET=1T
 export KMP_AFFINITY=compact,1,0,granularity=fine
 
-ccc_mprun gmx_mpi mdrun -g -pin off -notunepme -maxh 0.5 -ntomp $SLURM_CPUS_PER_TASK -nsteps 20000 -noconfout -s systWT250nsGr2018woEne.tpr  -deffnm benchBSG -resethway
-grep Performance slurm* > results
\ No newline at end of file
+ccc_mprun gmx_mpi mdrun -g -pin off -notunepme -maxh 0.9 -ntomp $SLURM_CPUS_PER_TASK -nsteps 1200000 -noconfout -s systWT250nsGr2018woEne.tpr  -deffnm benchBSG -resethway
+grep Performance slurm* > results

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

 #!/bin/bash
 #SBATCH -J benchBSG
-#SBATCH -t 00:30:00
+#SBATCH -t 01:30:00
 #SBATCH --hint=nomultithread
-# #SBATCH --qos=qos_cpu-dev
 #SBATCH -A qbg@cpu
-#SBATCH --nodes=7
-#SBATCH --ntasks=280
-#SBATCH --ntasks-per-node=40
-#SBATCH --cpus-per-task=1
+#SBATCH --nodes=280
+#SBATCH --ntasks=560
+#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
@@ -21,8 +20,7 @@ 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
+srun -n $SLURM_NTASKS  gmx_mpi mdrun -g -pin off -notunepme -maxh 0.9 -ntomp $SLURM_CPUS_PER_TASK -nsteps 1200000 -noconfout -s systWT250nsGr2018woEne.tpr  -deffnm benchBSG -resethway
 grep Performance slurm* > results

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

 #!/bin/bash
 #SBATCH -J benchBSG
-#SBATCH -t 00:30:00
+#SBATCH -t 01:30:00
 #SBATCH --hint=nomultithread
-# #SBATCH --qos=qos_gpu-dev
 #SBATCH -A qbg@gpu
-#SBATCH --nodes=7
+#SBATCH --nodes=70
 #SBATCH --ntasks=280
-#SBATCH --ntasks-per-node=40
-#SBATCH --cpus-per-task=1
+#SBATCH --ntasks-per-node=4
+#SBATCH --cpus-per-task=10
 #SBATCH --gres=gpu:4
 
 module purge
@@ -22,8 +21,7 @@ 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
+srun -n $SLURM_NTASKS  gmx_mpi mdrun -g -pin off -notunepme -maxh 0.9 -ntomp $SLURM_CPUS_PER_TASK -nsteps 1200000 -noconfout -s systWT250nsGr2018woEne.tpr  -deffnm benchBSG -resethway
 grep Performance slurm* > results

Gromacs/machines/occigen-bdw/batch_large_BSG.slurm

 #!/bin/bash
 #SBATCH -J benchBSG
 #SBATCH -C BDW28
-#SBATCH -t 00:30:00
+#SBATCH -t 01:30:00
 #SBATCH --nodes=280
-#SBATCH --ntasks=280
+#SBATCH --ntasks=560
 #SBATCH --ntasks-per-node=2
 #SBATCH --cpus-per-task=14
 #SBATCH --threads-per-core=1
@@ -20,8 +20,7 @@ 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 benchBSG -resethway
+srun -n $SLURM_NTASKS  gmx_mpi mdrun -g -pin off -notunepme -maxh 0.9 -ntomp $SLURM_CPUS_PER_TASK -nsteps 1200000 -noconfout -s systWT250nsGr2018woEne.tpr  -deffnm benchBSG -resethway
 grep Performance slurm* > results