[Wien] scp error

[Peter Blaha]

-it does not have an effect for lapw2 since there is no diagonalization.

The problem is most likely that you need a proper .processes file to run 
     x lapw2 -p. Most PBS-scripts create only   .machines and run_lapw 
will then generate later on .processes.

My suggestion:  First check if you have the vector files in "case":

cd /home/my_username/wien2k/case
ls -alsrt *vector*

If they look ok (size and date !!!)

use   join_vectorfiles

to combine them to a single "non-parallel" vector and then
submit   x lapw2 -qtl   (without -p)

Note: in "QTL-mode", lapw2 always runs only on a single core and the -p 
option is only used to let the code know about the parallel vector files.


On 06/04/2013 12:06 PM, Yundi Quan wrote:
> Thank Stefaan and Michael for your prompt replies.
>
> My $SCRATCH file is set to ./ in the .bashrc file. I forgot to mention
> that I used x lapw2 -qtl -p -it rather than x lapw2 -qtl -p. The
> option -it tells WIEN2k to use iterative diagonalization, which should
> not be a problem. In uplapw2_1.def, it says that
> 10,'./case.vectorup_1', 'unknown','unformatted',9000
>
> I think this line tells lapw2 where to find the vector. But again, ./
> seems to mean my home directory rather than my working directory.
>
> I tried making a new scratch directory and set the $SCRATCH to that
> directory as suggested by Michael. I hope it works.
>
>
>
> Yundi
>
>
>
> On Tue, Jun 4, 2013 at 2:34 AM, Yundi Quan <yquan at ucdavis.edu> wrote:
>>
>>
>> ---------- Forwarded message ----------
>> From: Yundi Quan <quanyundi at gmail.com>
>> Date: Tue, Jun 4, 2013 at 2:19 AM
>> Subject: [Wien] scp error
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>
>>
>> Hi,
>> I'm working on a cluster 8 quadcore nodes. Nodes are called n001,
>> n002, n003, n004... I use torque PBS queue system. When I submit a job
>> using a bash file, the default directory is always my home directory.
>> Therefore, at the beginning of my bash file, I always add a line 'cd
>>  '. This works for scf calculations.
>> However, when I use x lapw2 -qtl -band -p to calculate the band
>> structure or x lapw2 -qtl -p to calculate the DOS, I always encounter
>> the following error message:
>> scp: .//case.vector_1 not found
>> scp: .//case.vector_2 not found
>> ...
>>
>> It seems scp is looking for case.vector_1 in my home directory rather
>> than my working directory, even though I've added the line 'cd
>> /home/my_username/case' in my bash file. This problem only occurs with
>> using x lapw2 -qtl -p. I used to do scf calculation in serial and then
>> use x lapw2 -qtl. But I'm wondering whether there is a workaround.
>>
>>
>> Thanks.
>> _______________________________________________
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>>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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