diff --git a/Utils/scripts/fmmper.sh b/Utils/scripts/fmmper.sh new file mode 100755 index 0000000000000000000000000000000000000000..bc4e282569314a5294958628412a9280fd0671cd --- /dev/null +++ b/Utils/scripts/fmmper.sh @@ -0,0 +1,37 @@ +#!/bin/bash +# +#PBS -N MG_water +# +# preciser le temps en heures, minutes, secondes +#PBS -l walltime=01:59:00 +# nombre de noeuds et de coeurs +#PBS -l nodes=1:ppn=12 +#PBS -l naccesspolicy=singlejob +# +# PlaFRIM environment +w +source $HOME/.bashrc +# +FMMPER_EXE="Tests/Release/testSphericalEwalAlgorithm" +FILE="../Data/forceNacl_2000_dlpolyPer.txt" +FILE="../Data/forceNacl_128_dlpolyPer.txt" +cd ~/Dev/src/ScalFMM/scalfmmT/BuildGCC +# +# RUN 1 influence de la taille de la boite sur la precision des calculs +# Regarde size, Nx ny nz energie total, dipole et le temps de calcul +# +PER_SIZE="-1 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18" +# +rm -f FMM_PER.out + echo "# PerSize DOMAIN_SIZE ENERGY"> FMM_PER.out +pwd +for l in $PER_SIZE +do + echo "Running per = " ${l} + echo "$FMMPER_EXE -f $FILE -h 4 -sh 2 -per $l > $FILE.out " + $FMMPER_EXE -f $FILE -h 4 -sh 2 -per $l > $FILE.out + DOMAINSIZE=`grep "Simulated box:" $FILE.out | awk '{print $3}'` + ENERGY=`grep "Energy FMM=" $FILE.out |awk '{ print $3 }'` + echo " " $l $DOMAINSIZE " " $ENERGY " " >> FMM_PER.out +done + diff --git a/Utils/scripts/plotper.gnu b/Utils/scripts/plotper.gnu new file mode 100644 index 0000000000000000000000000000000000000000..92ec60d645cb8cf65a11c87e36d2fea5cd7c1187 --- /dev/null +++ b/Utils/scripts/plotper.gnu @@ -0,0 +1,11 @@ + +#set terminal postscript enhanced color +#set output FMMEnergy.ps' +set key left +szt encoding iso_8859_1 + +set title "FMM Energy" +set xlabel "per size (per)" +set ylabel "Energy (kcal/mol)" + plot "FMM_PER.out" u ($1,$3) w l t "FMM Energy" +