[gmx-developers] head mdrun broken?

[hess at sbc.su.se]

Hi,

I have found two issues:

The initial temperature with integrators md and sd is exactly
a factor of 2 too low, I guess currently the average ekin of
a correct number and 0 is taken.

Berendsen pcoupl works with md, but with sd the box is nan
after the second neighbor search step.

Michael, could you look into this?

Berk

> 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.
>
> Sander
>
>
> 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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