Different DOS result with MPI and sequential run

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sheng
Posts: 64
Joined: Fri Apr 11, 2014 3:44 pm

Different DOS result with MPI and sequential run

Post by sheng » Sat Jan 10, 2015 9:17 am

Hi, I discover a peculiarity with DOS calculation in PAW method when I run the code in parallel.

For example I follow the PAW 1 tutorial part 4 (PAW contributions to the Density of States (DOS)). It is stated that for the used PAW dataset the smooth PW contribution and the PS on-site contribution are close.
But when I run the code in parallel this is not the case:
- the smooth PW contribution dominates
- the all-electron and PS on-site contributions cancel out each other appromixately

Furthermore the results varies when I tried using mpi with different numbers of cores.

I notice the correct results as shown in the tutorial is obtained when I run the code sequentially.

Is this the probem of the PAW DOS parallelization or my MPI configuration itself?
Thanks.

sheng
Posts: 64
Joined: Fri Apr 11, 2014 3:44 pm

Re: Different DOS result with MPI and sequential run

Post by sheng » Wed Jan 21, 2015 7:42 am

Anyone having the same issue?

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