AMBER Archive (2005)

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

From: Jordi Rodrigo (rodrigo_at_aspirine.u-strasbg.fr)
Date: Tue Jan 18 2005 - 08:46:27 CST

Hi all,

we modified the source code as recommanded by Guanglei. The program
stops
again just before doing the exchange.

We have now the following output:

  RUNNING MULTISANDER VERSION OF SANDER AMBER8
     Total processors = 4
     Number of groups = 2

     Looping over processors:
        WorldRank is the global PE rank
        NodeID is the local PE rank in current group

        Group = 0
        WorldRank = 0
        NodeID = 0

        WorldRank = 1
        NodeID = 1

        Group = 1
        WorldRank = 2
        NodeID = 0

        WorldRank = 3
        NodeID = 1

STOP 0
STOP 0
STOP 0
STOP 0

It looks a bit as if the end of the job was detected at the end of the
first
run of MD...

We are puzzled...

Gilles and Jordi
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