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From: <das...@us...> - 2008-10-29 20:43:59
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Revision: 1187
http://vlab.svn.sourceforge.net/vlab/?rev=1187&view=rev
Author: dasil014
Date: 2008-10-29 20:43:57 +0000 (Wed, 29 Oct 2008)
Log Message:
-----------
Fixed some bugs to deal with negative frequency on final results of high temperature
Modified Paths:
--------------
trunk/vlab/services/project-executor/src/main/resources/scripts/r_filter_direct_final.sh
trunk/vlab/services/project-executor/src/main/resources/scripts/zipFile2.sh
Modified: trunk/vlab/services/project-executor/src/main/resources/scripts/r_filter_direct_final.sh
===================================================================
--- trunk/vlab/services/project-executor/src/main/resources/scripts/r_filter_direct_final.sh 2008-10-29 20:40:51 UTC (rev 1186)
+++ trunk/vlab/services/project-executor/src/main/resources/scripts/r_filter_direct_final.sh 2008-10-29 20:43:57 UTC (rev 1187)
@@ -8,19 +8,13 @@
FILEMODES="matdyn"
STARTCOUNT=1
+
+ rm phon
-
- echo "XXX" > phon
- echo "YYY" >> phon
- echo "Number of volumes (nv), q-vectors (nq), normal modes (np), formula units(nm):" >> phon
-
# Counts the number of directories ( = Num. of Volumes)
countfiles=$STARTCOUNT
DDIR="__CC5f_$countfiles"
- cp $DDIR/__qpoints ./qpw
- awk ' {print " " $2 " " $3 " " $4 " " $5}' qpw > __qp_listW__
-
while [ -d $DDIR ]; do
countfiles=$(( $countfiles + 1 ))
@@ -29,23 +23,19 @@
done
countvolumes=$(( $countfiles - 1 ))
-
- count_q=`cat __qp_listW__ | wc -l`
- sed 's/=/ = /' __CC5f_1/__p1_1/Pwscf_Input2 > __midf1
- count_modes=`awk '/nat/ {print $3}' __midf1 | tail -n 1`
-
- count_modes2=$(( $count_modes * 3 ))
-
- echo " " $countvolumes " " $count_q " " $count_modes2 " 1" >> phon
-
countfiles=$STARTCOUNT
DDIR="__CC5f_$countfiles"
-
+
while [ -d $DDIR ]; do
cd $DDIR
+
+ if [ -f Phon_Vol ]; then
+ rm Phon_Vol
+ fi
+
countphdir=1
phDIR=__p$countfiles"_"$countphdir
@@ -64,11 +54,13 @@
/exit/ { print "";
P=0.1*P;
print "P= " P " V= " V " E= " E;
- }' cellvol_loc2 >> phon_loc
+ }' cellvol_loc2 >> Phon_Vol
- cat phon_loc >> ../phon
- rm cellvol_loc1 cellvol_loc2 phon_loc
+ rm cellvol_loc1 cellvol_loc2
+
+ echo "$DDIR"
+ FAILED=0
while [ -d $phDIR ]; do
cd $phDIR
@@ -79,8 +71,15 @@
awk '/q =/ { print " " $3 " " $4 " " $5;
next; }' __qpts2 | tail -n 1 > phon_loc
awk '/omega/ { print $4;}' __qpts2 >> phon_loc
-
- cat phon_loc >> ../../phon
+
+ NNN=`cat phon_loc | wc -w`
+
+ if [ $NNN -ne 9 ]; then
+ echo " " $phDIR " " $NNN " <<======"
+ FAILED=$(( $FAILED + 1 ))
+ else
+ cat phon_loc >> ../Phon_Vol
+ fi
rm __qpts1 __qpts2
@@ -90,10 +89,49 @@
cd ..
done
+ if [ $FAILED -gt 0 ]; then
+ rm Phon_Vol
+ countvolumes=$(( $countvolumes - 1 ))
+ fi
+
cd ..
+
countfiles=$(( $countfiles + 1 ))
DDIR="__CC5f_$countfiles"
+ done
+
+ echo "XXX" > phon
+ echo "YYY" >> phon
+ echo "Number of volumes (nv), q-vectors (nq), normal modes (np), formula units(nm):" >> phon
+
+ countfiles=$STARTCOUNT
+ DDIR="__CC5f_$countfiles"
+
+ cp $DDIR/__qpoints ./qpw
+ awk ' {print " " $2 " " $3 " " $4 " " $5}' qpw > __qp_listW__
+
+ count_q=`cat __qp_listW__ | wc -l`
+
+ sed 's/=/ = /' __CC5f_1/__p1_1/Pwscf_Input2 > __midf1
+ count_modes=`awk '/nat/ {print $3}' __midf1 | tail -n 1`
+
+ count_modes2=$(( $count_modes * 3 ))
+
+ echo " " $countvolumes " " $count_q " " $count_modes2 " 1" >> phon
+
+ while [ -d $DDIR ]; do
+
+ cd $DDIR
+
+ if [ -f Phon_Vol ]; then
+ cat Phon_Vol >> ../phon
+ fi
+
+ cd ..
+ countfiles=$(( $countfiles + 1 ))
+ DDIR="__CC5f_$countfiles"
+
done
echo "weight " >> phon
Modified: trunk/vlab/services/project-executor/src/main/resources/scripts/zipFile2.sh
===================================================================
--- trunk/vlab/services/project-executor/src/main/resources/scripts/zipFile2.sh 2008-10-29 20:40:51 UTC (rev 1186)
+++ trunk/vlab/services/project-executor/src/main/resources/scripts/zipFile2.sh 2008-10-29 20:43:57 UTC (rev 1187)
@@ -1 +1 @@
-zip -r download.zip $1
+zip hightempfile.zip $1
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