Hi.
I want to use differing initial random velocities for simulations running
on GPU.
That has always been working on CPU, but on the GPU I get exactly the same
simulation.
For example, input 1 is:
production simulation (NPT) - 2 ns
&cntrl
ig=1,
irest=0,ntx=1,
nstlim=1000000,dt=0.002,
temp0=300.0,ntt=1,tautp=1.0,
ntc=2,ntf=2,
cut=9,
ntpr=500,ntwx=500,ntwv=0,ntwe=500,iwrap=1,
ntb=2,ntp=1,pres0=1.0,taup=1.0,
ntr=0
/
and another input has ig=41
giving me same simulations!?
As I googled, I found a comment from Ross that GPU uses different random
number generators.
I'm quite sure he does not mean also different syntax in using it.
Has anyone experienced similar problem and can help me?
Greets,
Oliver
--
Oliver Kuhn, Department of Bioinformatics,
Center for Medical Biotechnology, University of Duisburg-Essen,
Universitätsstr. 1-5, 45141 Essen, Germany
phone +49 201 183-3121, oliver.kuhn.uni-due.de
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Received on Fri Feb 24 2012 - 09:00:02 PST
