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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