[gmx-users] "nstlist=-1" dosen't work for parallel runs

LuLanyuan lulanyuan at msn.com
Fri Jan 30 18:50:57 CET 2009

He Berk,
I've sent it to the bugzilla. Could you have a look?
Thanks very much!

From: gmx3 at hotmail.com
To: gmx-users at gromacs.org
Subject: RE: [gmx-users] "nstlist=-1" dosen't work for parallel runs
Date: Thu, 29 Jan 2009 23:32:43 +0100


I just tested it and it runs fine for me with 4.0.3.

Which version are you using?

If it is 4.0.3, please file a bugzilla and attach the tpr file.


From: lulanyuan at msn.com
To: gmx-users at gromacs.org
Date: Thu, 29 Jan 2009 15:07:27 -0500
Subject: [gmx-users] "nstlist=-1" dosen't work for parallel runs

Again I have a problem regarding the "nstlist=-1" option and this time it's related to parallel runs.
With the help from Berk, I can run my system with nstlist=-1 option and 1 cpu without any problem. However, each time when I run it using more than one cpu under MPI, the run crashes immediately. The input files are the same for both serial and parallel runs. I tried to change to nstlist=1 and this time it run OK both serial and parallel. So it seems to me there is a problem for the automatic neighbor list updating with parallel runs. I tried both domain decomposition and particle decompostion with "nstlis=-1" and in both cases the run crashed.
Could Berk or anyone else have a look at it?
Thanks very much.

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