VASP crash when calculating NPT MD using the latest 5.3.3 version

[hxsong]

I try to calculate NPT molecular dynamics simulation with the latest vasp version 5.3.3. However, when the number of ions is small (for example, Nions=64), it seems OK, when the number of ions is larger than 100, it always crashed after the second ionic step.

The error message seems like:
-----------------------------------------------------------------------
Fatal error in PMPI_Allgatherv: Internal MPI error!, error stack:
PMPI_Allgatherv(1430).....: MPI_Allgatherv(sbuf=0x8051d70, scount=12110, MPI_DOUBLE_PRECISION, rbuf=0x8051d70.
-----------------------------------------------------------------------

The same report could be find at the following link:

http://software.intel.com/en-us/forums/topic/392568

As suggested by the above link, I did use the latest intel mpi libraray version 4.1.0.030, but the error still occured. Indeed, the above error exists when I use the mpich/mpich2 libraray.

Is it a bug?
I need help, thanks.
<span class='smallblacktext'>[ Edited ]</span>

[support_vasp]

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP