Re: AMBER: Sander Replica Exchange exits with unit 6 error]

From: Carlos Simmerling <>
Date: Mon, 17 Jan 2005 08:58:20 -0500

those files don't get openened until the first exchange, so that part
might be normal.
is there any reason that they cannot be opened? can you send your whole

Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web:
Stony Brook, NY 11794-5115 E-mail:

Jordi Rodrigo wrote:

>Hi all,
>I'd like to submit to the forum the current case. We are trying to run
>an MPI
>sander replica exchange implementation on an IBM SP4/AIX.
>After compilation (using cpp precompilator, mpxlf90_r, xlc) with -DREM
>apparently went to a right end, we have tried to send the REM test case
>the command:
>mpirun -np 4 $AMBERHOME/exe/sander -O -rem 1 -ng 2 -i -c md14.x
>mdout.rem -p prmtop -remlog rem.log
>We had the following result. The job begins and the mdout files have the
>history of a MD about 100 steps long (as expected from the input file)
>but stops at
>the first attempt to do the exchange. The rem.log is empty and the job
>with the following message:
> Unit 6 Error on OPEN: mdout.rem.001
> Unit 6 Error on OPEN: mdout.rem.000
>This is very strange. Does somebody have an idea?
>Thanks in advance,
>Jordi Rodrigo and Gilles Marcou
>The AMBER Mail Reflector
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Received on Mon Jan 17 2005 - 14:52:59 PST
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