AMBER Archive (2005)

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

From: Jordi Rodrigo (rodrigo_at_aspirine.u-strasbg.fr)
Date: Mon Jan 17 2005 - 02:02:51 CST

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
that
apparently went to a right end, we have tried to send the REM test case
with
the command:

mpirun -np 4 $AMBERHOME/exe/sander -O -rem 1 -ng 2 -i rem.in -c md14.x
-o
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
stops
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
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