Hello!
I have the same problem: I performed REMD simulations with 16 replicas on Xeon machines. After some time Amber 8 is still working but without any output written.
I'm also very interesting in that.
Best regards,
Sergey
-----Original Message-----
From: Peter Varnai <pv232.cam.ac.uk>
To: amber.scripps.edu
Date: Wed, 1 Mar 2006 17:29:34 +0000 (GMT)
Subject: AMBER: replica exchange hangs
>
> Dear Amber-group,
>
> A 16 replica exchange simulation (with LD and GB) ran successfully
> over 10000 exchanges every 1 ps (including several restarts). However
> after a certain successful exchange the code hangs: cpu used and no
> output written. This behaviour was seen on multiple platforms,
> compilation, in batch vs interactive modes. I restarted it from the
> last successful rst files and tried different random seeds/exchange
> frequency and finally attempted exchange every step (1 fs) and checked
> the final, written output files but nothing unusual with coordinates
> or energies.
>
> I would welcome any suggestion what might be wrong with it.
>
> Thanks for your help.
>
> Best regards,
> Peter
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Received on Sun Mar 05 2006 - 06:10:12 PST
