I am trying to compile Wien2K as well with the latest intel compilers. At
first I thought it might be a stack overflow problem (of course limit stacksize
was set to unlimited) and I tried the suggestion -heap-arrays from intel
/attachments/2024/5505462d/attachment.htm
; but it was
unsuccessful.
I do appreciate for any detailed information.
Ahmad Gharleghi
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Do you have the same error as mentioned in a previous post ?
I'm using composer_xe_2011_sp1.7.256(ifort 12.1.0) and do NOT have any
problems.
However, it runs on an AMD Opteron system, and it could well be that the problem
is specific to using Intel-processors, as the mkl may have special
We had this many times before:
When you runx irrep at some point, and later change k-mesh or something
else, you have to:
x irrep again (after x lapw1)
orrm case.irrep to remove the irred.repr. belonging to a different
calculation.
Am 23.11.2011 21:14, schrieb iaki
Hi,
Who knows about this error below ?
Does remotecp comes from the x script ?
Regards,
Gilles
x lapw2 -p -c -qtl
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
remotecp: Undefined variable.
Abort
exit: label not found.
4.872u 1.976s 0:08.30 82.4%0+0k 0+0io 0pf+0w
The variable remotecp is defined and used in vec2old_lapw
It should be set automatically either to scp or rcp.
Maybe you have an outdated version, I think we had some bug some time ago ... ?
Am 24.11.2011 12:34, schrieb Gilles Hug:
Hi,
Who knows about this error below ?
Does remotecp comes
at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Ok, thanks Peter for the answer.
It has crashed when I typed the command in the terminal.
Now it seems to run when launching from w2web.
I did launched the scf cycle from the command line and it didn't had any
problem.
I guess I have last version (or near last) :
cat
No, the order of the arguments does not matter.
However, in a parallel calculation of lapw2 it has to know (find) the
corresponding
parallel vector-files from lapw1.
For this purpose it uses vec2old_lapw and in case you have a $SCRATCH variable
set, it tries
to copy the vectors from the scratch
/2024/23346af7/attachment.htm
In the terminal :
echo $SCRATCH
./
Where SCRATCH is defined in w2web ?
BTW, the scf cycle was run from the terminal.
Weird
G.
On 24/11/11 15:45, Peter Blaha wrote:
No, the order of the arguments does not matter.
However, in a parallel calculation of lapw2 it has to know (find) the
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