AMBER Archive (2006)

Subject: AMBER: replica exchange hangs

From: Peter Varnai (pv232_at_cam.ac.uk)
Date: Wed Mar 01 2006 - 11:29:34 CST

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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