LEPSILON tag

Queries about input and output files, running specific calculations, etc.


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Amritendu

LEPSILON tag

#1 Post by Amritendu » Thu Jun 17, 2010 11:33 am

Hi all:
I am getting a problem with calculating Born charges using vasp 5.2. In the INCAR file I set LEPSILON = .TRUE. and LRPA = .FALSE. as mentioned in the manual. The job is getting killed for larger kpoints. for smaller kpoints the job runs until the following error pops up:
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| VASP internal routines have requested a change of the k-point set. |
| Unfortunately this is only possible if NPAR=number of nodes. |
| Please remove the tag NPAR from the INCAR file and restart the |
| calculations. |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <----

Now, when I remove the NPAR tag. The job is getting killed with the following:
rank 3 in job 93 node4.iitk.in_32788 caused collective abort of all ranks
exit status of rank 3: killed by signal 9
rank 2 in job 93 node4.iitk.in_32788 caused collective abort of all ranks
exit status of rank 2: killed by signal 9

Can anyone post a solution to my problem? Thanks in anticipation
Last edited by Amritendu on Thu Jun 17, 2010 11:33 am, edited 1 time in total.

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LEPSILON tag

#2 Post by admin » Thu Jul 01, 2010 7:58 am

please try to
1) increase the number of parallel CPUs (for the incerased memory demand)
AND
2) set NPAR to the number of CPUs you use for this job explicitely
Last edited by admin on Thu Jul 01, 2010 7:58 am, edited 1 time in total.

Amritendu

LEPSILON tag

#3 Post by Amritendu » Mon Jul 05, 2010 4:34 am

Thanks a lot.
Last edited by Amritendu on Mon Jul 05, 2010 4:34 am, edited 1 time in total.

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