[Wien] Problems in phonon calculations (3)

[Ghosh SUDDHASATTWA]

Dear Wien2k users, and Prof. Blaha, 

Can you please help me out in the following querie. As suggested earlier, I
had initialized my phonon calculations with 48 atoms per lattice. 

I created and initialized case_1 

My phonon job file is 

#!/bin/csh -f

#

set file=AB2_phonon

#

foreach i ( \

        1  \

        2  \

        3  \

        4  \

        5  \

        6  \

        7  \

        8  \

        9  \

        10  \

        11  \

        12  \

        13  \

        14  \

        15  \

        16  \

        17  \

        18  \

 )

 cd case_$i

 echo running case_$i

#

# select other options if necessary

  run_lapw -I -i 200 -cc 0.0001 -in1ef -p -fc 0.1

#

# select other save-name if necessary

  save_lapw case_${i}_gga_rkm7.00_3000k

  cd ..

end

 

I submitted the job by qsub -pe kpoint 24 kpoint.sh

My machine file is 

1:ibnx70

1:ibnx70

1:ibnx70

1:ibnx81

1:ibnx81

1:ibnx81

1:ibnx81

1:ibnx81

1:ibnx79

1:ibnx79

1:ibnx79

1:ibnx65

1:ibnx65

1:ibnx60

1:ibnx60

1:ibnx60

1:ibnx60

1:ibnx60

1:ibnx60

1:ibnx60

1:ibnx60

1:ibnx96

1:ibnx96

1:ibnx96

granularity:1

extrafine:1

 

For the last three days, the queuing shows the job is running

Surprisingly, there is no "running" mode in w2web.

I checked the case_1 directory

case_1.dayfile shows (surprisingly)

Calculating case_1 in
/group5/cg/sghosh/WIEN2k/lapw/phonon/UZr2_phonon/case_1

on nx70.igcar.gov.in with PID 10356

 

    start       (Thu Jan  6 19:11:06 IST 2011) with lapw0 (-in1ef/99 to go)

 

    cycle 1     (Thu Jan  6 19:11:06 IST 2011)  (-in1ef/99 to go)

 

>   lapw0 -p    (19:11:06) starting parallel lapw0 at Thu Jan  6 19:11:06
IST 20

11

-------- .machine0 : processors

running lapw0 in single mode

177.410u 5.691s 3:11.36 95.6%   0+0k 0+0io 17pf+0w

>   lapw1  -c -p        (19:14:17) starting parallel lapw1 at Thu Jan  6
19:14:1

8 IST 2011

->  starting parallel LAPW1 jobs at Thu Jan  6 19:14:19 IST 2011

running LAPW1 in parallel mode (using .machines)

2 number_of_parallel_jobs

     localhost(672) 90833.210u 359.642s 1+01:28:03.65 99.46%      0+0k 0+0io
0pf

+0w

105493.144u 437.929s 1+13:49:58.03 77.78%      0+0k 0+0io 0pf+0w

120959.238u 433.725s 1+09:50:20.14 99.65%      0+0k 0+0io 0pf+0w

     localhost(672) 90579.555u 334.655s 1+01:22:25.95 99.53%      0+0k 0+0io
0pf

+0w

105170.999u 500.369s 1+13:44:24.32 77.78%      0+0k 0+0io 0pf+0w

120363.259u 426.543s 1+09:40:41.44 99.63%      0+0k 0+0io 0pf+0w

   Summary of lapw1para:

   localhost     k=1344  user=181413     wallclock=170

73.491u 124.896s 33:50:25.33 0.1%       0+0k 0+0io 0pf+0w

>   lapw2 -c  -p        (05:04:43) running LAPW2 in parallel mode

[1] 4250

[2] 4292

 

That is 2 number of parallel jobs. I thought it should be 24

 

Can you please why is this happening?

 

Thank you 

Suddhasattwa 

 

 

SUDDHASATTWA GHOSH 

Scientific Officer (D)

Pyrochemical Process Studies Section 

Fuel Chemistry Division 

Chemistry Group 

Indira Gandhi Centre for Atomic Research 

Kalpakkam 

Tamilnadu 

603102 

India 

 

Phone: 91-44-27480500 (Ext:24283)

Fax: 91-44-27480065

 

 

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