job.example

已经编译好的levoo程序

# QSUB -r  problem
# QSUB -lt 05:00:00
# QSUB -lm 120Mb
# QSUB -e problem.e
# QSUB -o problem.o
# QSUB -s /bin/csh
#
cd $HOME/FLAT/Problem
#
foreach num (1 2 3 4 5)
if( $num == '1' ) then
  set ext='1'
elseif
  set ext='2'
endif
cp fort.15.$num fort.15
timex castepx.$num > problem.$num
if( -e band.out ) then
  mv band.out $$.band
  sed -e 's/,/ /g' $$.band > band.out.$ext
  /bin/rm $$.band
endif
if ( -e psi2.DOS ) mv psi2.DOS psi2.DOS.$ext
if ( -e psi2.DOp ) mv psi2.DOp psi2.DOp.$ext
if ( -e psi2.SRF ) mv psi2.SRF psi2.SRF.$ext
if ( -e psi2.MAP ) mv psi2.MAP psi2.MAP.$ext
if( $ext == '2') then
  sum 2 > sum.$num
  mv band.out band.out.1
  if ( -e psi2.DOS ) mv psi2.DOS psi2.DOS.1
  if ( -e psi2.DOp ) mv psi2.DOp psi2.DOp.1
  if ( -e psi2.SRF ) mv psi2.SRF psi2.SRF.1
  if ( -e psi2.MAP ) mv psi2.MAP psi2.MAP.1
  if ( -e psi2.DOS.2 ) /bin/rm psi2.DOS.2
  if ( -e psi2.DOp.2 ) /bin/rm psi2.DOp.2
  if ( -e psi2.MAP.2 ) /bin/rm psi2.MAP.2
  if ( -e psi2.SRF.2 ) /bin/rm psi2.SRF.2
endif
end
#
mv band.out.1 band.out
if ( -e psi2.DOS.1 ) mv psi2.DOS.1 psi2.DOS
if ( -e psi2.DOp.1 ) mv psi2.DOp.1 psi2.DOp
if ( -e psi2.SRF.1 ) mv psi2.SRF.1 psi2.SRF
if ( -e psi2.MAP.1 ) mv psi2.MAP.1 psi2.MAP

-------------------- old -------------------------------------
# QSUB -r  mgo17s
# QSUB -lt 05:00:00
# QSUB -lm 120Mb
# QSUB -e mgo17s.e
# QSUB -o mgo17s.o
# QSUB -s /bin/csh
#
cd $HOME/FLAT/MgO17s

cp fort.15.1 fort.15
timex castepx > mgo17s.2058.1
if( -e band.out ) then
  mv band.out $$.band
  sed -e 's/,/ /g' $$.band > band.out
  /bin/rm $$.band
  mv band.out band.out.1
endif
if ( -e psi2.DOS ) mv psi2.DOS psi2.DOS.1
if ( -e psi2.SRF ) mv psi2.SRF psi2.SRF.1
if ( -e psi2.MAP ) mv psi2.MAP psi2.MAP.1

####################################################
foreach num (  2 3 4 5 6 7 8 9 10)

cp fort.15.$num fort.15
timex castepx > mgo17s.2058.$num

if( -e band.out ) then
  mv band.out $$.band
  sed -e 's/,/ /g' $$.band > band.out
  /bin/rm $$.band
  mv band.out band.out.2
endif

if ( -e psi2.DOS ) mv psi2.DOS psi2.DOS.2
if ( -e psi2.SRF ) mv psi2.SRF psi2.SRF.2
if ( -e psi2.MAP ) mv psi2.MAP psi2.MAP.2

sum < sum.dat

mv band.out band.out.1
if ( -e psi2.DOS ) mv psi2.DOS psi2.DOS.1
if ( -e psi2.SRF ) mv psi2.SRF psi2.SRF.1
if ( -e psi2.MAP ) mv psi2.MAP psi2.MAP.1
if ( -e psi2.DOS.2 ) /bin/rm psi2.DOS.2
if ( -e psi2.MAP.2 ) /bin/rm psi2.MAP.2
if ( -e psi2.SRF.2 ) /bin/rm psi2.SRF.2

end
#############################################

mv band.out.1 band.out
if ( -e psi2.DOS.1 ) mv psi2.DOS.1 psi2.DOS
if ( -e psi2.SRF.1 ) mv psi2.SRF.1 psi2.SRF
if ( -e psi2.MAP.1 ) mv psi2.MAP.1 psi2.MAP