[gmx-users] Waterbox simulation on GPU

[Christian Mötzing]

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. 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


thx

Christian