[gmx-developers] head mdrun broken?

Sander Pronk pronk at cbr.su.se
Tue Dec 22 18:53:08 CET 2009

After some further checks I noticed that I now get infinite energies in a simple system with the sd integrator (which didn't happen before). 
I'll send you the run files off-list. 


On Dec 22, 2009, at 18:19 , Michael Shirts wrote:

>> And Berendsen pressure coupling fails with a segv in pme.c - calc_idx because of NaNs in the reciprocal box size..
> Berendsen seems to be working OK for me.  Sander, could you send me
> your .mdp so I can make sure I'm covering all the options?
> Obviously, my test cases before submitting are not broad enough! :)
> Best,
> Michael
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