Commit 152f5db4 authored by COULAUD Olivier's avatar COULAUD Olivier

Add scripts to check peridic systems

parent 015740c3
#!/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
#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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