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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

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

Thanks a lot.