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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Lyudmila Dobysheva,<br>
<br>
I followed your suggestions, the results of which are listed below.<br>
<br>
<span style="font-weight: bold;">1. Can you make a parallel calculation with common WIEN2k?</span><br>
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.
<br>
2. <span style="font-weight: bold;">Look in output1 and all other files that should be written by lapw1</span><br style="font-weight: bold;">
<span style="font-weight: bold;">of ncm.</span><br style="font-weight: bold;">
<span style="font-weight: bold;">I see that the calculation lasted 8 seconds</span><br style="font-weight: bold;">
<span style="font-weight: bold;">** LAPW1 crashed!</span><br style="font-weight: bold;">
<span style="font-weight: bold;">3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w</span><br style="font-weight: bold;">
<span style="font-weight: bold;">What the program made for this time? At what stage did it stop?</span><br>
<br>
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.
<br>
<br>
<span style="font-weight: bold;">3. Repeat the calculation in terminal mode, are there some additional</span><br style="font-weight: bold;">
<span style="font-weight: bold;">information?</span><br style="font-weight: bold;">
<span style="font-weight: bold;">Repeat in terminal something like: x lapw1 -ncm -p</span><br>
<br>
I tried with $PATH/xncm lapw1 -ncm -p, $PATH = is the complete path of the Wienncm executables. The comments written on the terminal are:<br>
starting parallel lapw1 at Tue May 15 11:34:36 EDT 2012<br>
-> starting parallel LAPW1 jobs at Tue May 15 11:34:36 EDT 2012<br>
running LAPW1 in parallel mode (using .machines)<br>
2 number_of_parallel_jobs<br>
[1] 6148<br>
[1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<br>
[1] 6204<br>
[1] + Done ( cd $PWD; $t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<br>
** LAPW1 crashed!<br>
cat: No match.<br>
0.915u 0.436s 0:04.37 30.6% 0+0k 0+0io 0pf+0w<br>
<br>
It distributed the k-points into to two parts and then stopped.<br>
<br>
<span style="font-weight: bold;">4. make</span> <br style="font-weight: bold;">
<span style="font-weight: bold;">set >aaa.file</span><br style="font-weight: bold;">
<span style="font-weight: bold;">and check pathes in the aaa.file, do they really show the way to ncm</span><br style="font-weight: bold;">
<span style="font-weight: bold;">package? (variable PATH)</span><br>
<br>
Yes it shows.<br>
<br>
Looking forward to receive your suggestions.<br>
<br>
Regards,<br>
Hena<br>
<br>
________________________________________<br>
From: wien-bounces@zeus.theochem.tuwien.ac.at [wien-bounces@zeus.theochem.tuwien.ac.at] on behalf of Lyudmila Dobysheva [lyuka17@mail.ru]<br>
Sent: Tuesday, May 15, 2012 4:05 AM<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] Wienncm<br>
<br>
> On 11.05.2012 22:12, Hena Das wrote:<br>
>> (2) In lapw1.error:<br>
>> ** Error in Parallel LAPW1<br>
>> ** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012<br>
On 14.05.2012 20:19, Hena Das wrote:<br>
> I tried to do without -p option, i.e serial run, it works perfect.<br>
> I think the problem is in parallel run<br>
<br>
Dear Hena Das,<br>
<br>
1. Can you make a parallel calculation with common WIEN2k?<br>
2. Look in output1 and all other files that should be written by lapw1<br>
of ncm.<br>
I see that the calculation lasted 8 seconds<br>
** LAPW1 crashed!<br>
3.091u 0.825s 0:08.37 46.7% 0+0k 0+0io 0pf+0w<br>
What the program made for this time? At what stage did it stop?<br>
3. Repeat the calculation in terminal mode, are there some additional<br>
information?<br>
Repeat in terminal something like: x lapw1 -ncm -p<br>
4. make<br>
set >aaa.file<br>
and check pathes in the aaa.file, do they really show the way to ncm<br>
package? (variable PATH)<br>
<br>
Now it is still too small information!<br>
There should be 5 jobs constructed due to your dayfile, were they really<br>
constructed and put to calculation?<br>
More information!<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
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