Re: [AMBER] random number seed - range

From: g t <>
Date: Sat, 24 Jul 2010 20:45:57 +0100


Thanks for your quick reply. I checked the outfiles when ig was set to -1
and they stated that ig had been set to -1 every instance, instead of a
random number based upon the current time & date. I'm afraid I no longer
have those files to post though.

My version of AMBER is 10 and is running on linux Red Hat Enterprise Linux
Server release 5.4. I'm afraid I do not know the compiler for sure, but
suspect they may have used the comercial intel compiler & fortran options.

I think the issue is probably due to the TI limitation you speak off in the
second paragraph. If I do have to specify the ig value manually, what do you
think would be an acceptable range?

Thanks again,

On 24 July 2010 14:22, case <> wrote:

> On Sat, Jul 24, 2010, g t wrote:
> >
> > I am ruinning a TI calculation. When I set the random number seed value
> to:
> >
> > ig = -1
> >
> > The number is not set randomly based on the current date & time.
> First, what is you evidence that "ig=-1" is not using a different seed for
> each run? (The seed chosen is printed in the output file). This sounds
> like
> a bug, but we need to know the version of Amber, the compiler (+version)
> and
> OS you are using.
> Second, note that you generally cannot use "ig=-1" for TI, since the
> integration scheme (which depends on ig for ntt=3) needs to be the same
> for each of the two groups. So, for TI, you have to manually choose a
> different seed for each run, and make it the same in the two mdin files.
> ....dac
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Received on Sat Jul 24 2010 - 13:00:03 PDT
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