AMBER Archive (2004)

Subject: AMBER: pmemd problems

From: Florian Barth (bio_hazard_at_gmx.de)
Date: Fri Aug 13 2004 - 13:52:22 CDT


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Hello,

in some cases (about 5-10% of the jobs) pmemd jobs stop using the
assigned number of processors N and instead continue to run with N-1
cpus. This happends after a normal startup of the jobs and without any
obvious cause. PMEMD or mpiexec/mpirun don't return an error message but
continue to run normally, only in some of these cases it stops writing
output files. The same jobs run correctly after a fresh start.
The pmemd version is 3.1 compiled with ifc 7.1 and mpich-gm 1.2.5..10 on
a linux cluster with dual athlon nodes and Myrinet interconnect.
Has anybody observed a similar behaviour of pmemd or can provide a
solution to this problem?

Regards

        Florian Barth
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