starnge error in the OUTCAR file

Message

sudeep · #1 Post by **sudeep** » Wed May 05, 2010 11:52 am

Dear All,

one of our student is running vasp and doing gama point calculation. But all of a sudden in the OUTCAR file, the iterations are being written several times unneccesarily. The same binary is running perfectly fine with other user accounts. What could be the cause? Can you please help?

Thanks

Sudeep

alex · #2 Post by **alex** » Wed May 05, 2010 3:01 pm

A little more information would be most useful.

yiwang62 · #3 Post by **yiwang62** » Wed May 12, 2010 8:06 pm

Your student must have submitted the same jobs serveral times

d-farrell2 · #4 Post by **d-farrell2** » Fri May 14, 2010 2:00 pm

[quote="yiwang62"]Your student must have submitted the same jobs serveral times[/quote]

Not necessarily. In my experience, VASP opens the output files during initialization - this tends to wipe out any contents they previously had.

That said, more information about what was done and a copy of the OUTCAR could help locate the problem.

sudeep · #5 Post by **sudeep** » Sun May 16, 2010 2:07 pm

@yiwang62:
Dear Sir, the student did not submit multiple jobs at a time.
@d-farrel62:
Dear Sir, actually the system was built on a large system (of 60 atoms) and we were expecting the iterations to be written once in the OUTCAR & the OSZICAR file. But it was writing although, but many times. Actually, I went deeper into the problem and found that it was a minor compilation problem which created this issue. In some nodes we found that mpirun was from Pathscale and in some other nodes it was Intel. So there lies the confusion. I re-set the environment and re-submitted the job, which is giving now output as usual.
Thanks for all your support.

Thanks

Sudeep