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<p><font face="Times New Roman">In your .bashrc, you can see:</font></p>
<p><span lang="EN-IN">export SCRATCH=/home/mmk/WIEN2k/lapw</span></p>
If you want to store the scratch files in the case directory itself,
change it to [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09245.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09245.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09522.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09522.html</a>
]:<br>
<br>
<span lang="EN-IN">export SCRATCH=./</span><br>
<br>
For your 'large' molecule calculation, do you need a parallel
calculation (with "run_lapw -p" those should have case.vector_*
files like case.vector_1 [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05861.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05861.html</a>
])? The <span lang="EN-IN">case.vector</span> indicates a serial
calculation (with "run_lapw"), which should be fine as long as the
calculation isn't taking an eon to run.<br>
<br>
<div class="moz-cite-prefix">On 12/2/2017 7:58 AM, Sri Muralikrishna
Molli, Physics, SSSIHL wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAB=U7B12j-umX0qfGTU2--nn+cZoFwG05AdziPc-s2_6AjfdDg@mail.gmail.com">
<div dir="ltr">
<p class="gmail-Standard"><span lang="EN-IN">Dear All</span></p>
<p class="gmail-Standard"><span lang="EN-IN">We are getting the
following error when we are doing SCF calculations for large
molecules but for smaller compounds it is fine.<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN"> </span>Error in
LAPW2</p>
<p class="gmail-Standard"><span lang="EN-IN"> 'LAPW2' - can't
open unit: 10
<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN"> 'LAPW2' -
filename: /case.vector
<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN"> 'LAPW2' -
status: unknown form: unformatted <span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN"> </span></p>
<p class="gmail-Standard"><span lang="EN-IN">case.vector file is
getting stored in the directory where my Cases are present,
and it is stored in binary format.<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">Ideally, I think it
should be stored in case directory itself. </span></p>
<p class="gmail-Standard">I tried the suggestions given in the
mailing list. But I could not succeed.<br>
</p>
<p class="gmail-Standard"><span lang="EN-IN">Can somebody help
me in this? </span></p>
<p class="gmail-Standard"><span lang="EN-IN">bashrc file looks
like this:<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN"># added by WIEN2k:
BEGIN<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">#
--------------------------------------------------------<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias lsi="ls -aslp
*.in*"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias lso="ls -aslp
*.ou*"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias lsd="ls -aslp
*.def"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias lsc="ls -aslp
*.cl*"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias lss="ls -aslp
*.sc*"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias lse="ls -aslp
*.error"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias pslapw="ps
-ef |grep "lapw""<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias cdw="cd
/home/mmk/WIEN2k/lapw"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
OMP_NUM_THREADS=1<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">#export
LD_LIBRARY_PATH=.....<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
EDITOR="emacs"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
SCRATCH=/home/mmk/WIEN2k/lapw<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
WIENROOT=/home/mmk/wein2k<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
W2WEB_CASE_BASEDIR=/home/mmk/WIEN2k/lapw<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
PDFREADER=acroread<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
OCTAVE_EXEC_PATH=${PATH}::<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
OCTAVE_PATH=${STRUCTEDIT_PATH}::<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN"> </span></p>
<p class="gmail-Standard"><span lang="EN-IN">export
PATH=$PATH:$WIENROOT:.<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">ulimit -s unlimited<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">alias
octave="octave -p $OCTAVE_PATH"<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">#
--------------------------------------------------------<span></span></span></p>
<p class="gmail-Standard"><span lang="EN-IN">Thanking You</span></p>
<p class="gmail-Standard"><span lang="EN-IN">Sincerely yours</span></p>
<p class="gmail-Standard">-- <br>
</p>
<div class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Muralikrishna M
<div>Assistant Professor<br>
</div>
<div>Department of Physics</div>
<div>Sri Sathya Sai Institute of Higher Learning</div>
<div>Prasanthinilayam</div>
<div>India </div>
<div>PIN 515134</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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