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<div class="moz-cite-prefix">In addition:<br>
<br>
Did you setup and run the calculation from scratch for each WIEN2k
version in its own directory? It is usually not a good idea to
mix initialization and run of a calculation in a single directory
with different WIEN2k versions. In WIEN2k 12/13, I believe the
exchange and correlation potential was specified by a number is
case.in0. However, words (characters) are now being used instead
of a number in the 14 version.<br>
<br>
Good, it looks like you have checked the case.dayfile and *.error
files. However, it looks like you have one of those cases where
they don't provide anything too useful. The other thing to check
would be the terminal output. Since it is failing in lapw1, you
would want to run just that step (x lapw1 -p) in a terminal and
see what it gives you as output in the terminal. If you are not
allowed to run "x lapw1 -p" directly in a terminal and are
required to use a queue system like qsub, the terminal output is
usually written instead to a user named file (or sometimes two
files, an output and error file) instead of the terminal [
<a class="moz-txt-link-freetext" href="http://stackoverflow.com/questions/9096959/how-to-specify-error-log-file-and-output-file-in-qsub">http://stackoverflow.com/questions/9096959/how-to-specify-error-log-file-and-output-file-in-qsub</a>
]. So, you should check if you haven't already done so the
standard output and error file(s).<br>
<br>
On 2/24/2015 11:39 AM, Laurence Marks wrote:<br>
</div>
<blockquote
cite="mid:CANkSMZCYE_PMAohSsbGwM20oRu_ThQRocODDdkw0mwy96YD7YA@mail.gmail.com"
type="cite">
<p dir="ltr">I am not certain, but it looks like the mixer error
for 12/13 is due to a format error in your case.in0. This may be
incorrect, please look at what is at line 168 of your mixer.F.</p>
<p dir="ltr">In most cases where I have seen errors such as this
it is because something has gone wrong earlier. Check with "cat
*.error" as all theses files should be empty. Check that your
case.clmval and case.clmcor are not empty and do not contain
NAN. Look at the end of the case.output* files to check that the
programs really worked.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a moz-do-not-send="true"
href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a moz-do-not-send="true"
href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think
what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Feb 24, 2015 12:19 PM, "Priyanka Seth"
<<a moz-do-not-send="true"
href="mailto:priyanka.seth@polytechnique.edu">priyanka.seth@polytechnique.edu</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Hello all,<br>
<br>
I have been trying to run some k-point parallel calculations
for some<br>
large structures and have been having problems for versions
12, 13 and<br>
14 on an ifort compilation. In all cases, I am running on the
same<br>
number of cores as k vectors. Note that calculations begun
from the same<br>
input and run on a single core calculation run without any
problems.<br>
<br>
v12/v13<br>
=====<br>
<br>
This is the output for versions 12 and 13 (I've removed the<br>
node-dependent lines):<br>
<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 - FERMI; weighs written<br>
LAPW2 END<br>
SUMPARA END<br>
CORE END<br>
forrtl: severe (59): list-directed I/O syntax error, unit -5,
file<br>
Internal List-Directed Read<br>
Image PC Routine Line
Source<br>
mixer 000000000051693D Unknown
Unknown Unknown<br>
mixer 0000000000515445 Unknown
Unknown Unknown<br>
mixer 00000000004BC9E0 Unknown
Unknown Unknown<br>
mixer 000000000046F4BA Unknown
Unknown Unknown<br>
mixer 000000000046ECB0 Unknown
Unknown Unknown<br>
mixer 0000000000492B76 Unknown
Unknown Unknown<br>
mixer 000000000049043B Unknown
Unknown Unknown<br>
mixer 0000000000407E7E MAIN__
168 mixer.F<br>
mixer 000000000040414C Unknown
Unknown Unknown<br>
libc.so.6 00000037C241D994 Unknown
Unknown Unknown<br>
mixer 0000000000403FC9 Unknown
Unknown Unknown<br>
<br>
> stop error<br>
<br>
Looking at the error files, I have "Error in MIXER" in both
versions.<br>
<br>
The dayfile ends as follows:<br>
1.884u 0.844s 0:09.73 27.9% 0+0k 0+0io 8pf+0w<br>
> lcore (09:33:51) 0.046u 0.007s 0:00.14 28.5%
0+0k 0+0io 7pf+0w<br>
> mixer (09:33:51) 0.000u 0.005s 0:00.04 0.0% 0+0k
0+0io 8pf+0w<br>
error: command /home/pseth/SOURCES/WIEN2K_v13/mixer
mixer.def failed<br>
<br>
> stop error<br>
<br>
<br>
v14<br>
===<br>
<br>
I get to the second cycle, but then the calculation crashes
with "Error<br>
in LAPW1" in lapw1_*.error:<br>
<br>
LAPW2 END<br>
SUMPARA END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 0 0 1<br>
in cycle 2 ETEST: 0 CTEST: 0<br>
LAPW0 END<br>
<br>
There is nothing obviously wrong looking at the case.scf1_*
files or at<br>
the dayfile which ends like this:<br>
<br>
> lapw1 -p (09:37:40) starting parallel lapw1
at Tue Feb<br>
10 09:37:40 CET 2015<br>
-> starting parallel LAPW1 jobs at Tue Feb 10 09:37:40 CET
2015<br>
running LAPW1 in parallel mode (using .machines)<br>
24 number_of_parallel_jobs<br>
[1] 30405<br>
[2] 30437<br>
[3] 30471<br>
[4] 30507<br>
[5] 30559<br>
[6] 30606<br>
[7] 30653<br>
[8] 30717<br>
[9] 30809<br>
[10] 30916<br>
[11] 31000<br>
[12] 31070<br>
[13] 31192<br>
[14] 31329<br>
[15] 31428<br>
[16] 31504<br>
[17] 31664<br>
[18] 31788<br>
[19] 31871<br>
[20] 31900<br>
[21] 31928<br>
[22] 31956<br>
[23] 31982<br>
[24] 32010<br>
[5] Done ( ( $remote $machine[$p]
...<br>
<br>
<br>
I understand that this is not much information to go on, but I
don't<br>
really know where else to look! Has anyone had similar issues?
What else<br>
would help in diagnosing the problem?<br>
<br>
Many thanks,<br>
Priyanka<br>
</blockquote>
</div>
</blockquote>
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