AMBER: REMD error on first exchange

From: Daniel Oehme <>
Date: Mon, 19 Feb 2007 13:31:57 +1100

Hi all,

I am having trouble getting the first exchange to proceed when running
the rem_water tests on a newly compiled parallel version of Amber 9. I
am getting the following errors output to an error file after the
first stage of MD has been completed, and there is also nothing output
to the remlog file.

  Unit 6 Error on OPEN: ./rem.out.000

  Unit 6 Error on OPEN: ./rem.out.001
[0] MPI Abort by user Aborting program !
[1] MPI Abort by user Aborting program !
[0] Aborting program!
[1] Aborting program!
mpiexec: Warning: accept_abort_conn: MPI_Abort from IP,
killing all.
mpiexec: Warning: tasks 0-1 died with signal 6 (Aborted).

The job was run on two processors using the command
'/usr/local/bin/mpiexec -np 2 /usr/local/amber9/exe/sander.MPI -O -ng
2 -groupfile groupfile' in a pbs-script.

The cluster I am using has Power5 cpus with SUSE as the OS.

Thanks in advance for your help.

Daniel Oehme
PhD Student
La Trobe University
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Received on Wed Feb 21 2007 - 06:07:17 PST
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