[gmx-users] Waterbox simulation on GPU

[Christian Mötzing]

Maybe I should add that I compiled OpenMM for CUDA. 

Am Montag, den 10.01.2011, 17:34 +0000 schrieb devicerandom: 
> On 10/01/11 17:10, Christian Mötzing wrote:
> > Hello,
> >
> > I got the waterbox simulation as a simple example to test some additions
> > I made in GROMACS. It only contains water molecules, so no fancy
> > proteins and stuff.
> 
> *What* additions?
> Does vanilla Gromacs behave the same?
> In both cases, which version?
> 
> > On CPU it works fine, on GPU I get these values when
> > I extract the potential energy and the density with g_energy.
> > E-Pot on CPU is around -37k and density naturally not infinite. What do
> > I do wrong?
> >
> >
> >      0.000000  -63232.203125         inf
> >      2.000000  -265017.812500         inf
> >      4.000000  -277360.406250         inf
> >      6.000000  -282572.125000         inf
> >      8.000000  -285906.281250         inf
> >     10.000000  -288693.312500         inf
> >     12.000000  -291001.906250         inf
> >     14.000000  -293238.875000         inf
> >     16.000000  -294145.437500         inf
> >     18.000000  -295828.437500         inf
> >     20.000000  -296380.000000         inf
> >     22.000000  -297290.656250         inf
> >     24.000000  -297524.625000         inf
> >     26.000000  -298951.593750         inf
> >     28.000000  -298996.750000         inf
> >     30.000000  -298484.843750         inf
> >     32.000000  -298666.312500         inf
> >
> 
> If vanilla Gromacs works, I'd say your code :)
> If not, then please post details of your system (.mdp etc.) and the 
> command lines you use.
> 
> m.