AMBER Archive (2006)

Subject: Re: AMBER: 'lastrst' error for amber8

From: David A. Case (
Date: Thu Sep 14 2006 - 10:05:25 CDT

On Thu, Sep 14, 2006, Arvind Marathe wrote:

> I did check out the density and it is very stable at 1.05 throughout the
> simulation,....

> Secondly it does run with single processor as you predicted so i suppose
> it might be a problem with the biological system and not the
> software/hardware.

> Using the restart file of equilibration run, i ran 6 production runs upto
> 5 ns without any problem. Only when i analysed those results and tried to
> extend my simulations, i ran into the problem of 'lastrst'. (and i am not
> able to extend any of the 6 simulations.) So today just to crosscheck, i
> tried to start a production run 'fresh' from the end of equilibration
> stage i.e. by using the restart file of equilibration run and again, i got
> the 'lastrst' error.

This sounds like something has changed with the executable you are using, or
with the computer environment you are running on. If I read this correctly,
you cannot reproduce runs that you made earlier (i.e. starting from the same
input files). You might try recompiling the codes; also, you didn't mention
whether you have run the parallel test cases since this problem surfaced, but
you should do that if you haven't already done so. It could be a bug in
Amber, but this smells more like a problem of file corruption or changes in
the underlying OS or hardware, such that jobs that used to run no longer work.

...good luck...dac

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