VASP5.3 k-points parallelism problem, KPAR=2 doesn't work

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kobevasp · #1 Post by **kobevasp** » Fri Oct 26, 2012 9:41 pm

Hi guys,

I just installed vasp5.3 and tried to do k-points parallelism calculation. But I ran into a problem like this.
If I set KPAR in INCAR as KPAR=1, it works well. But if I set KPAR=2, the calculation will not "entering main loop". BTW, the only difference between two calculations is the value of KPAR.

Is there anyone who had similar problem and already fixed it?

Thanks,

kobevasp

PRCKent · #2 Post by **PRCKent** » Fri Nov 09, 2012 5:10 am

I assume that you are attempting either a local or hybrid DFT calculation. Please see if you can reproduce the problem with a small simple calculation, with just a few atoms. Be sure that your NPAR setting is still sensible when you change KPAR. If the problem persists, please give additional information here or email me directly. If the problem goes away, there is likely an issue with your MPI installation or compiler.

I have run very large hybrid DFT calculations without issues, but bugs could remain.

-- Paul Kent / ORNL