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
seten
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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
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.
-
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 Dobysheva
em/>
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;>>> 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
>>>> error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed
>>>>
>>>> > stop error
>>>>
>>>> --
>>>> */
>>>>
>>>> Dr M.Rajagopalan
>>>> Emeritus Scientist (CSIR)
>>>> Crystal Growth Center20 6th Main Road
>>>> Anna University Chromepet
>>>> Chennai 600 025 Chennai 600 044
>>>> Phone # 22213023 (R)
>>>> 22359208 (O)
>>>> Mobile 9445125709
>>>>
>>>> /*
>>>>
>>>
>>>
>>
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Dr M.Rajagopalan
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Crystal Growth Center20 6th Main Road
Anna University Chromepet
Chennai 600 025 Chennai 600 044
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ubuntu(11) ubuntu(11) ubuntu(11)
>> ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para:
>>ubuntu k=11user=0 wallclock=11
>> 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
>> > lapw2 -p -c(11:23:12) running LAPW2 in parallel mode
>> ** LAPW2 crashed!
>> 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
>> error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed
>>
>> > stop error
>>
>>
>> --
>> *
>> Dr M.Rajagopalan
>> Emeritus Scientist (CSIR)
>> Crystal Growth Center20 6th Main Road
>> Anna University Chromepet
>> Chennai 600 025 Chennai 600 044
>> Phone # 22213023 (R)
>> 22359208 (O)
>> Mobile 9445125709
>>
>> *
>>
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>>
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Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center20 6th Main Road
Anna University Chromepet
Chennai 600 025 Chennai 600 044
Phone # 22213023 (R)
22359208 (O)
Mobile 9445125709
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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
command /home/raja/wien2k/lapw2cpara -c lapw2.def failed
>
> > stop error
>
>
> --
> *
> Dr M.Rajagopalan
> Emeritus Scientist (CSIR)
> Crystal Growth Center20 6th Main Road
> Anna University Chromepet
> Chennai 600 025 Chennai 600 044
> Phone # 22213023 (R)
> 22359208 (O)
> Mobile 9445125709
>
> *
>
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Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center20 6th Main Road
Anna University Chromepet
Chennai 600 025 Chennai 600 044
Phone # 22213023 (R)
22359208 (O)
Mobile 9445125709
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mepet
Chennai 600 025 Chennai 600 044
Phone # 22213023 (R)
22359208 (O)
Mobile 9445125709
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;
> > calc_uui.f
> >
> > line 33: the same
> >
> > calc_uuih.f.
> >
> > line 35: the same
> >
> > calc_uvxslug.f
> >
> >
> >And it goes on repeating these kinds of problems !!!
> >
> >
> ===
> >
> >Now, they are compiling WIEN2k with lower optimization flags. Let's
> see
> > if anything changes.
> >All the best,
> > Luis
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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th lower optimization flags. Let's see
if anything changes.
All the best,
Luis
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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
>
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 differe
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
I am waiting for your reply
Raja
Sent from my iPad
On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva 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 the output
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
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 spa
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 eig
IST 2003
>> .machine0 : processors
>> running lapw0 in single mode
>> 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w
>> > lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar
>> 24 11:23:10 IST 2003
>> -> starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003
>> running LAPW1 in parallel mode (using .machines)
>> 4 number_of_parallel_jobs
>> ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11)
>> ubuntu(1) ubuntu(1) ubuntu(1)Summary of lapw1para:
>> ubuntuk=11user=0 wallclock=11
>> 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
>> > lapw2 -p -c(11:23:12) running LAPW2 in parallel mode
>> ** LAPW2 crashed!
>> 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
>> error: command /home/raja/wien2k/lapw2cpara -c lapw2.def failed
>>
>> > stop error
>>
>> --
>> */
>> Dr M.Rajagopalan
>> Emeritus Scientist (CSIR)
>> Crystal Growth Center20 6th Main Road
>> Anna University Chromepet
>> Chennai 600 025 Chennai 600 044
>> Phone # 22213023 (R)
>> 22359208 (O)
>> Mobile 9445125709
>>
>> /*
>
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eritus Scientist (CSIR)
> Crystal Growth Center20 6th Main Road
> Anna University Chromepet
> Chennai 600 025 Chennai 600 044
> Phone # 22213023 (R)
> 22359208 (O)
> Mobile 9445125709
>
> /*
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