[gmx-users] problem running gromacs v3.3 on SGE cluster?

Cameron Mura cmura at mccammon.ucsd.edu
Wed Dec 14 18:03:48 CET 2005


I'm wondering if anyone's experiences troubles running the latest 
gromacs v3.3 on linux clusters using the SGE queueing system?  In a 
nutshell -- I built gromacs against MPI libs using the intel compiler as 
per usual procedure, and jobs which I submit for 2 or 4 procs (so "-pe 
mpi 4" in the SGE preamble) seem to run fine... However, it fails in a 
weird way for greater than 6 procs. Please see the emails below for more 
detailed info about all this.  I'd greatly appreciate any advice if 
anyone's seen anything similar (or any links to running gromacs on sge, 
other sources of info...)

Thanks a lot,

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