[gmx-users] Identical energies generated in a rerun calculation ... but ...

Mark Abraham Mark.Abraham at anu.edu.au
Fri Apr 24 13:34:16 CEST 2009

Berk Hess wrote:
> Hi,
> I think you can replace all state-> by state_global-> within { } after 
> the if statement
> on line 929 of md.c.
> Then I think it should work for serial, PD and DD.
> Mark, could you test if this works and report back?

Thanks for the prompt response.

I had tried something equivalent to this earlier, and kept getting the 
same segfault. I now see why... state_global is only allocated on 
DDMASTER(cr) (or some such), so we need a slightly more cunning 
solution. I'll figure it out tomorrow.


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