[torqueusers] HELP setup on>>charmrun/mpirun & NAMD via torque

Chris Samuel csamuel at vpac.org
Fri Jul 27 01:28:03 MDT 2007


On Thu, 26 Jul 2007, Daniel.G.Roberts at sanofi-aventis.com wrote:

> CHARMRUN=/global/bw_2/software/ia32/namd/NAMD_2.6b1_Linux-i686/charmrun

Do yourself a *big* favour - rebuild Charm++ to be an MPI version and then 
recompile NAMD against that.

Then you'll end up with NAMD being a native MPI program and you can use Pete 
Wyckoff's excellent mpiexec program to launch it.

That's our standard way of building NAMD here and it saves *so* much pain..

-- 
Christopher Samuel - (03) 9925 4751 - Systems Manager
 The Victorian Partnership for Advanced Computing
 P.O. Box 201, Carlton South, VIC 3053, Australia
VPAC is a not-for-profit Registered Research Agency
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