[Wien] Wienncm

[Hena Das]

Dear Lyudmila Dobysheva,

I followed your suggestions, the results of which are listed below.

1. Can you make a parallel calculation with common WIEN2k?
Yes I can. Wien2k is running in parallel mode. I have done a scf calculation with Wien2k in parallel mode for the compound that I am using to test Wienncm executables, it executed properly.
2. Look in output1 and all other files that should be written by lapw1
of ncm.
I see that the calculation lasted 8 seconds
** LAPW1 crashed!
3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w
What the program made for this time? At what stage did it stop?

The program completed law0 and made the corresponding output files. However, output1 files had not been created, it might indicates lapw1 crashed at the beginning.

3. Repeat the calculation in terminal mode, are there some additional
information?
Repeat in terminal something like: x lapw1 -ncm -p

I tried with $PATH/xncm lapw1 -ncm -p, $PATH = is the complete path of the Wienncm executables. The comments written on the terminal are:
starting parallel lapw1 at Tue May 15 11:34:36 EDT 2012
->  starting parallel LAPW1 jobs at Tue May 15 11:34:36 EDT 2012
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
[1] 6148
[1]  + Done                          ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
[1] 6204
[1]  + Done                          ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
**  LAPW1 crashed!
cat: No match.
0.915u 0.436s 0:04.37 30.6%    0+0k 0+0io 0pf+0w

It distributed the k-points into to two parts and then stopped.

4. make
set >aaa.file
and check pathes in the aaa.file, do they really show the way to ncm
package? (variable PATH)

Yes it shows.

Looking forward to receive your suggestions.

Regards,
Hena

________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Lyudmila Dobysheva [lyuka17 at mail.ru]
Sent: Tuesday, May 15, 2012 4:05 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Wienncm

> On 11.05.2012 22:12, Hena Das wrote:
>> (2) In lapw1.error:
>> ** Error in Parallel LAPW1
>> ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
On 14.05.2012 20:19, Hena Das wrote:
> I tried to do without -p option, i.e serial run, it works perfect.
> I think the problem is in parallel run

Dear Hena Das,

1. Can you make a parallel calculation with common WIEN2k?
2. Look in output1 and all other files that should be written by lapw1
of ncm.
I see that the calculation lasted 8 seconds
** LAPW1 crashed!
3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w
What the program made for this time? At what stage did it stop?
3. Repeat the calculation in terminal mode, are there some additional
information?
Repeat in terminal something like: x lapw1 -ncm -p
4. make
set >aaa.file
and check pathes in the aaa.file, do they really show the way to ncm
package? (variable PATH)

Now it is still too small information!
There should be 5 jobs constructed due to your dayfile, were they really
constructed and put to calculation?
More information!

Best wishes
Lyudmila Dobysheva
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