[gmx-users] MD PME in paralle

[e.akhmatskaya at fle.fujitsu.com]

Dear All, 

I am trying to run a MD PME job in parallel on different machines (Linux
clusters, PRIMEPOWER) with different compilers and various MPI
implementations. On up to 8 processors it is OK. Parallel performance was
not great but this was expected for PME job. On 16 processors it becomes
unstable on any computer. Sometimes it comes through (non-reproducible)  but
in the most of cases it fails or produces incorrect results. My
understanding is that the problem occurs when there is no optimized water
molecule on a processor 0. It looks like a synchronisation problem though I
might be wrong. I am wondering if this is a known problem? Is there a fix
for that, please? 

Thanks,

Elena Akhmatskaya. 

_____________________
Elena Akhmatskaya
Physical & Life Sciences
Fujitsu Laboratories of Europe Ltd (FLE)
Hayes Park Central
Hayes End Road
Hayes, Middlesex
UB4 8FE
UK
tel: +44 (0) 2086064859
e-mail: e.akhmatskaya at fle.fujitsu.com

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