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<DIV><SPAN class=744160603-19042004><FONT face=Arial color=#0000ff size=2>Hi
<FONT face=Tahoma color=#000000>Daniel Fernández Hevia</FONT><BR>
</FONT></SPAN></DIV>
<DIV><SPAN class=744160603-19042004><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=744160603-19042004><FONT face=Arial color=#0000ff
size=2> I have used the same configuration, and
gotten the same error for big case in a Linux computer. I believed it was the
problem of the complier, even though it can compile the code
successfully. Therefore, I copy the compiled executive files
from another configuration( the complier 6.0, MKL 6.1 and
linux 7.3) to this computer. It works fine. Maybe you can try this method.
</FONT></SPAN></DIV>
<DIV><SPAN class=744160603-19042004><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=744160603-19042004><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=744160603-19042004><FONT face=Arial color=#0000ff
size=2> good luck</FONT></SPAN></DIV>
<DIV><SPAN class=744160603-19042004></SPAN> </DIV>
<DIV><SPAN class=744160603-19042004><FONT face=Arial color=#0000ff size=2>Jinbo
Yang </FONT></SPAN></DIV>
<BLOCKQUOTE>
<DIV class=OutlookMessageHeader dir=ltr align=left><FONT face=Tahoma
size=2>-----Original Message-----<BR><B>From:</B>
wien-admin@zeus.theochem.tuwien.ac.at
[mailto:wien-admin@zeus.theochem.tuwien.ac.at]<B>On Behalf Of </B>Daniel
Fernández Hevia<BR><B>Sent:</B> Sunday, April 18, 2004 8:24 PM<BR><B>To:</B>
wien@zeus.theochem.tuwien.ac.at<BR><B>Subject:</B> [Wien] Problems when
running in a cluster<BR><BR></FONT></DIV>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
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