My understanding is that you use ig=-1 if you want a different random seed for velocities.
John Cannon
Genetics Program Chair and
Associate Professor of
Molecular Microbiology and Immunology
University of Missouri
1 Hospital Drive
Columbia, Missouri 65212
-----Original Message-----
From: Oliver Kuhn [mailto:oak.amber.googlemail.com]
Sent: Friday, February 24, 2012 10:37 AM
To: AMBER Mailing List
Subject: [AMBER] same simulation using different random seeds on GPU
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 - 09:00:03 PST
