From 152f5db4d1ed6bde41d6cf54ebed94b88081f7cc Mon Sep 17 00:00:00 2001
From: Olivier Coulaud <Olivier.Coulaud@inria.fr>
Date: Sun, 26 Jan 2014 20:48:56 +0100
Subject: [PATCH] Add scripts to check peridic systems
---
Utils/scripts/fmmper.sh | 37 +++++++++++++++++++++++++++++++++++++
Utils/scripts/plotper.gnu | 11 +++++++++++
2 files changed, 48 insertions(+)
create mode 100755 Utils/scripts/fmmper.sh
create mode 100644 Utils/scripts/plotper.gnu
diff --git a/Utils/scripts/fmmper.sh b/Utils/scripts/fmmper.sh
new file mode 100755
index 000000000..bc4e28256
--- /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 000000000..92ec60d64
--- /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"
+
--
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