AMBER: troubleshooting replica exchange

From: Zhuang <>
Date: Wed, 12 Oct 2005 16:46:08 -0700

Hi...I need some help to troubleshoot my replica exchange...I had 32
replica and I ran it for 2 ns just fine (md1 and md2, where md2 uses
restart file from md1)...but then md3 (uses restart file from md2)
keeps crashing and complained following error:

forrtl: severe (64): input conversion error, unit 9, file
Image PC Routine Line Source
sander 081CFEE4 Unknown Unknown Unknown

Stack trace terminated abnormally.
FATAL ERROR 17 on MPI node 24 (tail043): the GM port on MPI node 26
(tail042) is closed, i.e. the process has not started, has exited or
is dead
Small/Ctrl message completion error!

I tried to run md3 several times and it all crashed at the same place
where all the crd files are about 2/3 size of what it should be and
one of the crd file is slightly smaller than the other 31 crd files (I
have 32 replica and it writes out 32 crd files)

I'm just wondering if anyone has suggestion on how I should
troubleshoot it and whether the error looks like a amber error or a
computer node error...thanks
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Received on Thu Oct 13 2005 - 01:53:01 PDT
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