Since I finally was able to compile amber11 with cuda support on my
for my gtx460, I thought everything was fine, but it seems that now I
have to set a few things in order to get my system running again. Let
me explain more.
I was simulating a protein inside a micele. I had a few tens of
nanoseconds simulated on a gtx275. The system is comprised of water,
organic solvent, surfactant, counterions and my protein (aprox. 60000
atoms). When I tried to start a simulation using my restart files from
the GTX275 on my gtx460 machine, I got the following error.
Error: unspecified launch failure launching kernel kReduceSoluteCOM
cudaFree GpuBuffer::Deallocate failed unspecified launch failure
I thought it might have something to do with a problem in the restart
file or something like this, so I recreated the inpcrd and prmtop
files for the last configuration and tried to start a new fresh one in
my gtx460 machine. Well, it didn't work out. I got the same error
lines again.
Here is my configuration file.
MD parameters
&cntrl
imin = 0,
irest = 1,
ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0,
cut = 9.0,
ntr = 1,
ntc = 2,
ntf = 2,
tempi = 300.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 5000000, dt = 0.002,
ntpr = 10000, ntwx = 10000, ntwr = 1000
/
Restraints
5.0
RES 1 317
END
END
And here is the command line:
pmemd.cuda -O -i md.in -c micel2.3.inpcrd -p micel2.3.prmtop -r
md3.rst -o md3.out -ref micela2.3.inpcrd -inf md3.info -x md3.mdcrd
Any suggestions?
Fabrício
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Received on Mon Jul 25 2011 - 21:00:02 PDT
