Commit 4c09a276 authored by COULAUD Olivier's avatar COULAUD Olivier

Improvemenst in Dlpoly comparaisons

parent cd7a1e72
......@@ -448,9 +448,9 @@ The first test consists in a small crystal $4\times 4\times 4$ of NaCl. It is co
Crystal & Cube size & Cut off & reciprocal lattice vector &Energy \\
& $\AA$ & $\AA$ & & $kcal\, mol^{-1}$ \\
\hline
Small & 16 & 8 & (9,9,9) & $ -2.346403 \,10^{4} $ \\
Small & 16 & 8 & (19,19,19) & $ -2.346403 \,10^{4} $ \\
\hline
Big & 40 & 12 & (15,15,15) & $-3.666255 \,10^{5} $ \\
Big & 40 & 12 & (25,25,25) & $-3.666255 \,10^{5} $ \\
\hline
\end{tabular}
\end{center}
......
This diff is collapsed.
......@@ -9,29 +9,52 @@
#PBS -l naccesspolicy=singlejob
#
# PlaFRIM environment
w
source $HOME/.bashrc
#
FMMPER_EXE="Tests/Release/testSphericalEwalAlgorithm"
FMMPER_GEN_EXE="Tests/Release/testSphericalEwalAlgorithm"
FILE="../Data/forceNacl_2000_dlpolyPer.txt"
FILE="../Data/forceNacl_128_dlpolyPer.txt"
FILE="../Data/forceNacl_2000_dlpolyPer.bin"
cd ~/Dev/src/ScalFMM/scalfmmT/BuildGCC
usage ()
{
echo "--------------------------------------------------------------------"
echo usage: $0 DEGRE
echo
echo DEGRE in the approximation of the expansion or the inrepolation GRID
echo used to store the output in FMM_PER_${DEGRE}.out
echo "--------------------------------------------------------------------"
exit
}
#
[ $1 ] || usage
dd=$1
#
# 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"
PER_SIZE="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 $PER_SIZE
FMMPER_EXE=${FMMPER_GEN_EXE}
rm -f FMM_PER_${DEGRE}.out
echo "# PerSize DOMAIN_SIZE ENERGY"> FMM_PER_${dd}.out
for l in $PER_SIZE
do
OUTPUT=OUTPUT-${dd}-${l}.out
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 " " $ENERGY " " >> FMM_PER.out
echo "$FMMPER_EXE -f $FILE -h 4 -sh 2 -per $l > $OUTPUT "
#
$FMMPER_EXE -f $FILE -h 4 -sh 2 -per $l > $OUTPUT
#
DOMAINSIZE=`grep "Simulated box:" $OUTPUT | awk '{print $3}'`
ENERGY=`grep "Energy FMM=" $OUTPUT |awk '{ print $4 }'`
ENERGYE=`grep " Energy EWALD=" $OUTPUT |awk '{ print $4 }'`
ERROR=`grep "|Energy EWALD -Energy FMM|/Energy EWALD= " $OUTPUT |awk '{ print $7}'`
echo " " $l $DOMAINSIZE " " $ENERGY " " $ENERGYE " " $ERROR " " >> FMM_PER_${dd}.out
done
......@@ -2,7 +2,7 @@
#set terminal postscript enhanced color
#set output FMMEnergy.ps'
set key left
szt encoding iso_8859_1
set encoding iso_8859_1
set title "FMM Energy"
set xlabel "per size (per)"
......
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