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

LuLanyuan lulanyuan at msn.com
Thu Jan 29 21:07:27 CET 2009

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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090129/d48286ec/attachment.html>

More information about the gromacs.org_gmx-users mailing list