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My guess:
Since this is such a short test calculation for a parallel run, the NFS
might not have written all necessary files ??
Does the error occur in a sequential run ?
or if you use only 2 parallel jobs ??
ls -als *errorwhich error files are not empty ??
cat *.error (without
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/7e0d925a/attachment.htm
You do not even have lapw2*.error files (which should exist and be
empty).
What happens if you run:x lapw2 -pin a terminal ??
On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote:
Dear Dr Peter,
Thanks for the response
The error does not occur in sequential run
we have 8
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/e34913f8/attachment-0001.htm
Now you have an error message !!
What is about ls-als *error and their contant ?
cat *.scf1 are there eigenvalues printed ???
cat *.in2 how does this file look like ?
On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote:
Dear Dr Peter
This is the error message
raja at
Your first post has:
lapw2 -p -c (11:23:12) running
I think you should have ran
x lapw2 -p -c
for a complex calculation
On 3/22/2013 1:50 AM, Peter Blaha wrote:
Now you have an error message !!
What is about ls-als *error and their contant ?
cat *.scf1 are there
Not really. The-c switch is not mandatory and will be added
automatically if inversion is not present in newer wien2k versions.
On 03/22/2013 08:54 AM, Gavin Abo wrote:
Your first post has:
lapw2 -p -c (11:23:12) running
I think you should have ran
x lapw2 -p -c
for a
22.03.2013 11:43, Mathrubutham Rajagopalan ?:
lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST
2003
4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11)
ubuntu(1)
ubuntu(1) ubuntu(1)Summary of lapw1para:
ubuntu k=11user=0
The order of your actions should be another:
1. Make a fresh directory.
2. Make in terminal the commands by hand
x lapw0
x lapw1 -c -p
x lapw2 -c -p
and send us the output in terminal and error files if nonzero
3. Check the output of lapw1: *.scf1 and *.output1
Best wishes
Lyudmila
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130322/1fe20fee/attachment.htm
I am waiting for your reply
Raja
Sent from my iPad
On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva lyuka17 at mail.ru wrote:
The order of your actions should be another:
1. Make a fresh directory.
2. Make in terminal the commands by hand
x lapw0
x lapw1 -c -p
x lapw2 -c -p
and send us
I recommend checking for NaN's in your Cu.scf0 file.
This behaviour looks similar to what I've seen before in some cases when
using the broken FFT library in the early 12.1 release. It can be fixed
for the serial mode lapw0 by adding -DFFTW3 or -DFFTW2 to FOPT and
linking to an fftw in R_LIBS.
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Thank's.
As far as I can see, all these problems have been reported before and
I'll try to fix all of them (most of them are fixed in my source
already, but as I do not have xlf, )
On 03/22/2013 02:41 PM, Luis Ogando wrote:
Dear Prof. Blaha, Marks and WIEN2k community,
First of all,
Peter may want to know the full list (his email crossed as I composed
this); if there is anything on the mixer or mini please send those to
me.
One thing as I have been working with someone else who also has aix.
The essl library has some routines with the same names as those in
lapack but
22.03.2013 13:38, Mathrubutham Rajagopalan wrote:
There is no scf1 and output1 files after running lapw1
This means that lapw1 already does not work.
So, again,
1. Check the file in directory /home/raja/wien2k/ parallel_options
there should be like:
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
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