[Wien] Problem in run_phonon script

[Peter Blaha]

You are listing a file named "machines", it should be  ".machines"
And I don't think your .machines file is correct (except when the
missing linebreaks are only in the email; each 1:ibnxXX should be in an extra line!

Change the foreach line to:

foreach ( 1 2 3 4 ..  18 )
> foreach i ( \
>
> 1 \
>
> 2 \
>
> 3 \
>
> 4 \
>
> 5 \
>
> 6 \
>
> 7 \
>
> 8 \
>
> 9 \
>
> 10 \
>
> 11 \
>
> 12 \
>
> 13 \
>
> 14 \
>
> 15 \
>
> 16 \
>
> 17 \
>
> 18 \
>
> )
>
> cd case_$i
>
> echo running case_$i
>
> #
>
> # select other options if necessary
>
> run_lapw -I -i 200 -cc 0.0001 -fc 0.1 -p
>
> #
>
> # select other save-name if necessary
>
> save_lapw case_${i}_gga_rkm8.00_12000k
>
> cd ..
>
> end
>
> Surprisingly, the same error comes
>
> I am pasting the script file which was generated
>
> Wien2k Machine file TMPDIR/machines
>
> 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx107 1:ibnx107 1:ibnx107 1:ibnx107 1:ib
>
> nx107 1:ibnx107 1:ibnx107 1:ibnx107 1:ibnx63 1:ibnx63 1:ibnx63 1:ibnx20 granular
>
> ity:1 extrafine:1
>
> Too many (‘s.
>
> This time as well, it is “(“ rather than “/”
>
> Thanks wand waiting for your suggestions
>
> Suddhasattwa
>
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
> *From:*wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Gerhard Fecher
> *Sent:* Monday, January 03, 2011 1:13 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Problem in run_phonon script
>
> The error message is just wrong it is Too many \'s and not Too many (‘s.
> The problem is in the run_phonon job file
> for some reason the template creates \\ instead of \
>
> replace:
> foreach i ( \\
> 1 \\
> 2 \\
> etc.
>
> by:
> foreach i ( \
> 1 \
> 2 \
> etc
>
>
>
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in]
> Gesendet: Montag, 3. Januar 2011 08:29
> Bis: 'A Mailing list for WIEN2k users'
> Betreff: [Wien] Problem in run_phonon script
>
> Dear Dr. Blaha,
> I am running k point parallel in Wien2k using the following job script
>
> #!/bin/bash
> #
> #$ -cwd
> #$ -j y
> #$ -S /bin/bash
> #$ -V
>
> # RJ: Script to run Wien2k-kpoint parallel job thru SGE
> # Use kpoint PE
>
> #hc=`cat $PE_HOSTFILE`
> #echo "-------------------------"
> #echo "Contents of $PE_HOSTFILE :"
> #echo $hc
> #echo "-------------------------"
> #echo "Hostname: "
> #hostname
> #echo "No. of Slots"
> #echo $NSLOTS
>
> echo "Wien2k Machine file TMPDIR/machines"
> mf=`cat $TMPDIR/machines.wien2k-kpoint`
> echo $mf
>
> cp $TMPDIR/machines.wien2k-kpoint .machines
>
> # RJ: command for kpoint parallel run
> run_phonon
>
>
> The script works very well (some 50-80 jobs have been completed) when I use
> #!/bin/bash
> #
> #$ -cwd
> #$ -j y
> #$ -S /bin/bash
> #$ -V
>
> # RJ: Script to run Wien2k-kpoint parallel job thru SGE
> # Use kpoint PE
>
> #hc=`cat $PE_HOSTFILE`
> #echo "-------------------------"
> #echo "Contents of $PE_HOSTFILE :"
> #echo $hc
> #echo "-------------------------"
> #echo "Hostname: "
> #hostname
> #echo "No. of Slots"
> #echo $NSLOTS
>
> echo "Wien2k Machine file TMPDIR/machines"
> mf=`cat $TMPDIR/machines.wien2k-kpoint`
> echo $mf
>
> cp $TMPDIR/machines.wien2k-kpoint .machines
>
> # RJ: command for kpoint parallel run
> Run_lapw –cc 0.0001 –ec 0.0001 –in1ef –p
>
>
> The job is submitted by
> qsub –pe kpoint 6 kpoint.sh
> Where kpoint.sh is the job script file
>
> When I replace wih run_phonon, the job is submitted but suddenly disappears!!!!!!
>
>
> I checked the script files and noted the following
>
> Wien2k machine file TMPDIR/machines
> 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 granularity:1 extrafine:1
> Too many (‘s.
>
>
> Can any body tell me what is the issue here?
> There are no issues with the script file as I have been using this for quite some time
>
> Suddhasattwa
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------