[Wien] Problem in run_phonon script
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Tue Jan 4 08:25:31 CET 2011
Dear Dr.Blaha,
Thank you very much for the kind reply.
However, I rewrote the phonon script again in the vi editor and it worked
!!!!!!
So the problem is solved..
But
Another problem came..
This is the output I got ( I am pasting a part of it)
> stop error
Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s
aved under case_16_gga_rkm8.00_12000k
running case_17
forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN
2k/lapw/phonon/UZr2_phonon/case_17/case_17.clmsum
Image PC Routine Line Source
lapw0 00000000005159B2 Unknown Unknown Unknown
lapw0 0000000000514944 Unknown Unknown Unknown
lapw0 00000000004CBE96 Unknown Unknown Unknown
lapw0 0000000000495FEF Unknown Unknown Unknown
lapw0 00000000004958CC Unknown Unknown Unknown
lapw0 00000000004AFECE Unknown Unknown Unknown
lapw0 00000000004AD519 Unknown Unknown Unknown
lapw0 0000000000432661 MAIN__ 428 lapw0.F
lapw0 0000000000403782 Unknown Unknown Unknown
libc.so.6 000000362E01D8A4 Unknown Unknown Unknown
lapw0 00000000004036A9 Unknown Unknown Unknown
> stop error
Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s
aved under case_17_gga_rkm8.00_12000k
running case_18
forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN
2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum
Can you please tell me what the issue is?
I have optimized this case before a number of times before..i never came
across this problem.
_____
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Tuesday, January 04, 2011 12:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in run_phonon script
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_${i}_gga_rkm8.00_12000k
>
> cd ..
>
> end
>
> Surprisingly, the same error comes
>
> I am pasting the script file which was generated
>
> Wien2k Machine file TMPDIR/machines
>
> 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx107 1:ibnx107 1:ibnx107
1:ibnx107 1:ib
>
> nx107 1:ibnx107 1:ibnx107 1:ibnx107 1:ibnx63 1:ibnx63 1:ibnx63 1:ibnx20
granular
>
> ity:1 extrafine:1
>
> Too many ('s.
>
> This time as well, it is "(" rather than "/"
>
> Thanks wand waiting for your suggestions
>
> Suddhasattwa
>
>
----------------------------------------------------------------------------
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--------------------
>
> *From:*wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Gerhard
Fecher
> *Sent:* Monday, January 03, 2011 1:13 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Problem in run_phonon script
>
> The error message is just wrong it is Too many \'s and not Too many ('s.
> The problem is in the run_phonon job file
> for some reason the template creates \\ instead of \
>
> replace:
> foreach i ( \\
> 1 \\
> 2 \\
> etc.
>
> by:
> foreach i ( \
> 1 \
> 2 \
> etc
>
>
>
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
> Gesendet: Montag, 3. Januar 2011 08:29
> Bis: 'A Mailing list for WIEN2k users'
> Betreff: [Wien] Problem in run_phonon script
>
> Dear Dr. Blaha,
> I am running k point parallel in Wien2k using the following job script
>
> #!/bin/bash
> #
> #$ -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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>
> _______________________________________________
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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
-----------------------------------------
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