<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>i will try to trace back the errors, and i will see what i will find.<br></div><div>Thank yo </div><div><br data-mce-bogus="1"></div><div><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>From: </b>"Laurence Marks" <L-marks@northwestern.edu><br><b>To: </b>"A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br><b>Sent: </b>Wednesday, August 23, 2017 6:15:38 PM<br><b>Subject: </b>Re: [Wien] Bugs : related to nlvdw calculations<br></div><br><div data-marker="__QUOTED_TEXT__"><div dir="ltr">lapw5 is being launched by prepare_xsw using python (which I am not good with). On my cluster I could find an indicator in /var/log/messages that the python command was failing, and intuit from there.<br><div>N.B. prepare_xsw should, like the rest of Wien2k, crash gracefully if something goes wrong and stop further execution -- it does not appear to.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Aug 23, 2017 at 12:06 PM, zanat <span dir="ltr"><<a href="mailto:zanat.kamel@univ-guelma.dz" target="_blank">zanat.kamel@univ-guelma.dz</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="font-family:arial,helvetica,sans-serif;font-size:12pt;color:#000000">
<div>Thank you for your reading.<br>
</div>
<div>The problem in the parallel is in a nlvdw level because i run the wien2k normally without nlvdw option (i run it locally on multi-cores PC), there is my .machines file :</div>
<div>---------------------------------------------<br>
</div>
<div>lapw0: localhost:4<br>
nlvdw: localhost:4<br>
<br>
1:localhost:1<br>
1:localhost:1<br>
1:localhost:1<br>
1:localhost:1<br>
<br>
granularity:1<br>
extrafine:1<br>
</div>
<div>---------------------------------------------------<br>
</div>
<div>and the errors :<br>
</div>
<div><br>
</div>
<div>kamel@kamel-MS-7915:~/WIEN2k/nlvdw_test/t$ run_lapw -I -fc 1.0 -i 90 -nlvdw -p<br>
bash: lapw5: command not found<br>
</div>
<div>...<br>
</div>
<div>...<br>
</div>
<div>...<br>
bash: lapw5: command not found<br>
PREPARE_XSF END<br>
NLVDW END<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW2 - FERMI; weights written<br>
LAPW2 END<br>
LAPW2 END<br>
LAPW2 END<br>
LAPW2 END<br>
SUMPARA END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 1 0<br>
in cycle 2 ETEST: 6.4340790500000000 CTEST: .652549<br>
hup: Command not found.<br>
bash: lapw5: command not found<br>
............<br>
bash: lapw5: command not found<br>
PREPARE_XSF END<br>
NLVDW END<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW2 - FERMI; weights written<br>
LAPW2 END<br>
LAPW2 END<br>
LAPW2 END<br>
LAPW2 END<br>
SUMPARA END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 1 0<br>
in cycle 3 ETEST: 3.2304213800000000 CTEST: .604975</div>
<div>....</div>
<div>...<br>
</div>
<div>---------------------------------------------------------------------------------------------------------<br>
</div>
<div><br>
</div>
<div>with the errors repeated as many as : t.output5_1 to t.output5_152, I mean 152 times .
<br>
</div>
<div>So, is lapw5: command not found is an error or something is wrong as the lapw5 command not executed.
<br>
</div>
<div><br>
</div>
<hr id="m_-7666799009625367258zwchr">
<div><b>From: </b>"Laurence Marks" <<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>><br>
<b>To: </b>"A Mailing list for WIEN2k users" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Sent: </b>Wednesday, August 23, 2017 5:36:40 PM<br>
<b>Subject: </b>Re: [Wien] Bugs : related to nlvdw calculations<br>
</div>
<div><br>
</div>
<div><div><div class="h5">
<div dir="ltr">The third one is connected to prepare_xsw, and may have two sources:
<div><br>
<div>a) The .machines file. In the parallel case, prepare_xsw reads the lapw1 lines and can have problems because it makes assumptions about the format. You can use a format such as</div>
<div>1:node1:4</div>
<br>
<div>If you make it more than 4 you may have a problem, and 16 certainly fails. I got it to work by trial and error.</div>
<br>
<div>b) Something else such as $WIENROOT not being exported to the python command that is launched. (This is a guess.)</div>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Aug 23, 2017 at 11:30 AM, zanat <span dir="ltr">
<<a href="mailto:zanat.kamel@univ-guelma.dz" target="_blank">zanat.kamel@univ-guelma.dz</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="font-family:arial,helvetica,sans-serif;font-size:12pt;color:#000000">
<div>
<div>
<div>
<div>
<div>
<div>Dear all,<br>
</div>
Recently, I found this bugs related to inclusion of the nlvdw corrention to the calculation of band structure of some material in WIEN2k 17.1 running at Linux system (intel Xeon Processor) with intel compilers. In the following I report the bugs with their
errors and my proposed<b> fixed bugs, </b>if found.<br>
-------------------------------------------------------------------------------------<br>
</div>
<div>1- the initialisation of lmtmp integer array in SRC_nlvdw/calc_vvdw.F <br>
</div>
</div>
<b><br>
the error : </b>Insufficient virtual memory <br>
</div>
<div><br>
<b>to Fix :</b> After the line 41 in SRC_nlvdw/calc_vvdw.F add :<br>
</div>
</div>
<b> lmtmp =0</b><br>
<div>
<div>
<div>and recompile a selected package : nlvdw<br clear="all">
</div>
<div>
<div>
<div>
<div>-----------------------------------------------------------------------------------------<br>
2- missing of XC_GGA_X_B86_R xc functional in SRC_lapw0/xc_funcs.h ( for example : if we use rev-vdW-DF2 correction ) :<br>
</div>
<div><b>the errors :</b><br>
</div>
<div>stop in lapw1 with : SELECT - error<br>
</div>
<div>no energy limits found for atom ..........<br>
</div>
<div>E-Bottom ...........<br>
</div>
<div><br>
</div>
<div><b>to Fix : </b>just add to SRC_lapw0/xc_funcs.h this line : <br>
<br>
#define XC_GGA_X_B86_R 41 <br>
<br>
-------------------------------------------------------------------------------------------<br>
</div>
<div>3- The parallel run with nlvdw correction doesn't work for me<br>
</div>
<div>with the <b>errors</b>: <br>
<br>
lapw5 : command not found<br>
<br>
</div>
<div>any suggestions.<br>
<br>
</div>
<div><span class="m_-7666799009625367258m_5928989604538601253m_-8449725690170592040gmail-st">Thanks in advance</span><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="m_-7666799009625367258gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br>
</div>
<div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a><br data-mce-bogus="1"></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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