Dear all,<br><br>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.<br>
<br>The following is the script to submit jobs:<br><br># setting up local SCRATCH<br>#setenv SCRATCH /tmp/$PBS_JOBID<br><br># creating .machines<br>cat $PBS_NODEFILE > .machines_current<br>set aa=`wc .machines_current`<br>
echo '#' > .machines<br><br># run lapw1/2 using k-point parallel<br>set i=1<br>while ($i <= $aa[1])<br> echo -n '1:' >> .machines<br># head -$i .machines_current |tail -1 >> .machines<br>
set nn = `head -$i .machines_current |tail -1`<br> echo $nn >> .machines<br># echo -n '1:' >> .machines<br># echo $nn >> .machines<br># rsh $nn mkdir -p $SCRATCH<br> @ i++<br>end<br>echo 'granularity:1' >>.machines<br>
echo 'extrafine:1' >>.machines<br><br># setup $delay and $sleepy<br>setenv LAPW_DELAY 1<br>setenv LAPW_SLEEPY 1<br><br># Wien2k command<br>runsp_lapw -p -i 100 -ec 0.000001 -NI (scf)<br>-----------------------------------------------------------------------------<br>
# Wien2k command<br>x lapwso -up -p -c (nonscf)<br>x lapw2 -up -p -so -c<br>x lapw2 -dn -p -so -c<br><br>So how can I submit the new job (nonscf) to a different nodes?<br><br>Thank you in advanced. Any suggestion will be appreciated!<br>
<br>Best regards,<br clear="all"><br>-- <br>Bin Shao, Ph.D. Candidate<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:bshao@mail.nankai.edu.cn" target="_blank">bshao@mail.nankai.edu.cn</a><br>
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