Add scripts to check peridic systems

Utils/scripts/fmmper.sh

+#!/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
+

Utils/scripts/plotper.gnu

+
+#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"
+