Ewald contribution to pressure profile only working on single core

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Tue Feb 07 2012 - 06:59:43 CST

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Hi NAMD users,

I am currently calculating the Ewald contribution to the pressure
profile of my simulation.
Using NAMD CVS-2011-11-16 for
Linux-x86_64-multicore-multicore-linux64-icc I am only able to
calculate these when running on one core.

namd2 ppc-ewald.conf --> PPROFILENONBONDED: 1 -211.921 -68.9692 -7.23444 ...
namd2 +p1 ppc-ewald.conf --> PPROFILENONBONDED: 1 -211.921 -68.9692
-7.23444 ...
namd2 +p2 ppc-ewald.conf --> PPROFILENONBONDED: 1 nan nan nan ...

As soon as I turn of pressureProfileEwald it works on more then one cores.

Is this a limitation of the multicore version?
I currently do not have slots free to run the analysis on our HPC
cluster with the IB version of NAMD.

Any thoughts on this?

By the way, same with NAMD 2.8 and it does not make any difference if
G++ or ICC was used to compile NAMD.

Cheers,
Bjoern

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