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.
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