Improvemenst in Dlpoly comparaisons

Doc/Src_tex/ScalFmm-PeriodicModel/periodicmodel.tex

@@ -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}

Utils/scripts/fmmper.sh

@@ -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
 
+
+

Utils/scripts/plotper.gnu

@@ -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)"