gromacs : ajout cas test large ion channel (fct nb MPI) et modif cas test...

gromacs : ajout cas test large ion channel (fct nb MPI) et modif cas test small ion channel (fct nb MPI .v.s nb nodes) pour irene-amd

Gromacs/machines/irene-amd/batch_large_ion_channel.slurm

+#!/bin/bash
+#MSUB -J gr_ion_channel
+#MSUB -A tgcc0090
+#MSUB -q rome
+#MSUB -m scratch
+#MSUB -T 1800
+#MSUB -N 16
+#MSUB -n 8
+#MSUB -c 16
+#MSUB -o slurm.gr_ion_channel.o.%I
+#MSUB -e slurm.gr_ion_channel.e.%I
+
+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:$PKG_CONFIG_PATH
+export GMXBIN=GROMACS_HOME/bin
+export GMXLDLIB=GROMACS_HOME/lib64
+export GMXDATA=GROMACS_HOME/share/gromacs
+
+export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+export KMP_HW_SUBSET=1T
+export KMP_AFFINITY=compact,1,0,granularity=fine
+
+ccc_mprun gmx_mpi mdrun -pin off -notunepme -maxh 0.5 -ntomp $SLURM_CPUS_PER_TASK -nsteps 1000000 -noconfout -s ion_channel.tpr -resethway
+grep Performance slurm* > results

Gromacs/machines/irene-amd/batch_small_ion_channel.slurm

@@ -5,10 +5,10 @@
 #MSUB -m scratch
 #MSUB -T 1800
 #MSUB -N 2
-#MSUB -n 64
-#MSUB -c 4
-#MSUB -o slurm.gr_ion_channel.o
-#MSUB -e slurm.gr_ion_channel.e
+#MSUB -n 8
+#MSUB -c 32
+#MSUB -o slurm.gr_ion_channel.o.%I
+#MSUB -e slurm.gr_ion_channel.e.%I
 
 module purge
 module load intel/18.0.1.163 mpi/intelmpi/2018.0.1.163 cmake/3.9.1