<html>
<body>
Dear WIEN2k users and developers,<br><br>
Sincere thanks for the responses, I am working on it. Also, sorry for the
lack of attachments in my previous e-mail. It seems to be that, in my
despair, I forget about the attachments, my address, and all that!! Here
they are.<br><br>
Best wishes to you all,<br><br>
Daniel<br><br>
<br>
<pre>--------------------------------------
Dr. Daniel Fernández Hevia
School of Physics
The University of Sydney
Sydney 2006, Australia
Phone: +61 2 9036 5301
email:
<a href="https://correo.etsit.upm.es/twig//twig/index.php3?&s[mailbox]=mail%2FEnviados1&s[mainGroup]=%2A&s[mailtree]=0%7C&s[mailGroup]=%2A&s[sortby]=date&s[sortbyway]=1&s[delete-return]=msgview&c[f]=mail&c[a]=compose&form[to]=dhevia@physics.usyd.edu.au">dhevia@physics.usyd.edu.au</a>
---------------------------------------
</pre>***************************************************************************************************************************************<br>
Dear WIEN2k users and developers,<br><br>
I have been trying different things for three weeks now, and I am
definitely unable to run moderately big cases in a linux cluster so,
before giving up, I just send as many details as possible, in the hope
that anyone can offer help or any suggestion. <br><br>
I am able to run calculations for simple cases (bulk AlN in wurtzite
phase) but, as soon as I go to a moderately big supercell (35 atoms), I
obtain a "segmentation fault" error immediately after trying to
run lapw0 (using lapw0 lapw0.def). I know this topic has been discussed
several times in the mailing lists: I have read all the mails about this
topic since 2002, and tried all the possible solutions without
success.<br><br>
The details of the operating system and compiler are:<br><br>
The OS is Redhat 9 (glibc 2.3.2)<br>
The fortran compiler is Intel Fortran 8.0, version
l_fc_pc_8.0.039_pe044.1 (20040318)<br>
The flags I have tried are: -FR -mp -w -O2 -xNW -ip, <br>
<font face="Courier New, Courier">-FR -mp -w -O3 -ip,<br><br>
</font>and MKL version 6.0 is being used.<br><br>
I am not using the w2web interface, i.e., I just run the initialization
by typing instgen and then init_lapw. Then I try to run lapw0 with
"x lapw0 -d" and "lapw0 lapw0.def". Then I get a
segmentation fault after just a couple of seconds. I'm guessing the
compiler or MKL might be suspect for the errors.<br><br>
The memory parameters of the system where the code is running are as
follows:<br><br>
**********************************************************************************************************************<br>
<font face="Courier New, Courier">[dhevia@barossa AlN_Super-10]$ ulimit
-a<br>
core file size (blocks, -c)
0<br>
data seg size (kbytes,
-d) unlimited<br>
file
size
(blocks, -f) unlimited<br>
max locked memory (kbytes, -l) unlimited<br>
max memory size (kbytes, -m)
unlimited<br>
open
files
(-n) 1024<br>
pipe size (512
bytes, -p) 8<br>
stack
size
(kbytes, -s) unlimited<br>
cpu
time
(seconds, -t) unlimited<br>
max user
processes
(-u) 7168<br>
virtual memory (kbytes, -v)
unlimited<br><br>
[dhevia@barossa AlN_Super-10]$ free<br>
total
used free
shared buffers cached<br>
Mem: 3874188
3862252
11936
0 195808 3034768<br>
-/+ buffers/cache: 631676
3242512<br>
Swap: 2096472
120692 1975780<br>
</font>**********************************************************************************************************************<br><br>
Everything regarding available memory, stacksize, swap space and the like
seems to be fine. I am sending the compile.msg for the lapw0 code and the
structure file I am using (could anyone just run the initialization and a
single SCF cycle with this file to check that everything is right? I am
almost 99% sure that this is not the problem, but just in case
...).<br><br>
I should like to know if you believe that it is worthy to go on trying
variations of the compiler/linking options. I really do not know what to
do: I am afraid this goes much beyond my very limited compiling
skills!!!<br><br>
Thanks in advance for your help </body>
</html>