[gmx-users] Replica Exchange problem in gmx-4.5 beta3

[Berk Hess]

Hi,

This could be due to problems with MPICH.
Could you please try openmpi and report back?

Thanks,

Berk

From: sht_ycw79 at hotmail.com
To: gmx-users at gromacs.org
Date: Wed, 11 Aug 2010 18:09:00 +0900
Subject: [gmx-users] Replica Exchange problem in gmx-4.5 beta3 








Hello!
I'm doing a simple REMD test with 4 
replicas.
Time step : 2 fs
Exchange : every 500fs
 
md_0.tpr md_1.tpr md_2.tpr md_3.tpr 
 
mpiexec(or mpirun) -np 4 mdrun_mpi_d -deffnm md_ 
-multi 4 -replex 200
 I got a error message.
 
##error##
1000000 steps,   2000.0 ps.
step 600 rank 
3 in job 10  localhost.localdomain_50305   caused collective 
abort of all ranks
  exit status of rank 3: killed by signal 11 
rank 
2 in job 10  localhost.localdomain_50305   caused collective 
abort of all ranks
  exit status of rank 2: killed by signal 11 

 
Using gmx4.0.7 , It works fine.
Is this bug in gmx-4.5 beta ?
In log files, no error message were 
found.
gmx-4.5 beta3 was compiled with icc 11.0
and mpich2-1.2.1p1.



-- 
gmx-users mailing list    gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100811/b4d58a9c/attachment.html>