[Wien] .machines files and pbs system

[Bin Shao]

Dear all,

I use PBS system to submit jobs to a cluster with the K-point
parallelization mode. I intend to do a nos-scf calculation (soc) after a
scf calculation. In the scf calculation, the .machines files were created
by the script in the wien2k website. Then, I copy the directory including
the old .machines files of scf to a new directory to do the nonscf
calculation with the same submitting script, just replacing the scf wien2k
command with nonscf one. When I submit the new job, the pbs system shows
that the new job run in the new nodes, but it actually run in the old nodes.

The following is the script to submit jobs:

# setting up local SCRATCH
#setenv SCRATCH /tmp/$PBS_JOBID

# creating .machines
cat $PBS_NODEFILE > .machines_current
set aa=`wc .machines_current`
echo '#' > .machines

# run lapw1/2 using k-point parallel
set i=1
while ($i <= $aa[1])
  echo -n '1:' >> .machines
#  head -$i .machines_current |tail -1 >> .machines
  set nn = `head -$i .machines_current |tail -1`
  echo $nn >> .machines
#  echo -n '1:' >> .machines
#  echo $nn >> .machines
#  rsh $nn mkdir -p $SCRATCH
  @ i++
end
echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

# setup $delay and $sleepy
setenv LAPW_DELAY  1
setenv LAPW_SLEEPY  1

# Wien2k command
runsp_lapw -p -i 100 -ec 0.000001 -NI (scf)
-----------------------------------------------------------------------------
# Wien2k command
x lapwso -up -p -c              (nonscf)
x lapw2 -up -p -so -c
x lapw2 -dn -p -so -c

So how can I submit the new job (nonscf) to a different nodes?

Thank you in advanced. Any suggestion will be appreciated!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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