My Community

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>

Hi,

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