Dear AMBER users,
I compiled sander on a 256 R12K SGI Origin 2000 using the Machine.sgi_mpi
file (w/o problems). Energy minimisation is ok but I run into problems
with md runs
When runnning the dhfr benchmark test case:
Using mpirun -np ..., the job is started, the first mdinfo file is
written with correct information (analogous to bench.vermeer.4), and then
nothing happens. Every sander job on each node uses 0% of the cpu, with no
error message.
Am I missing something ?
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Dr. Didier ROGNAN
Laboratoire de Pharmacochimie de la Communication Cellulaire
UMR CNRS-ULP 7081
74, route du Rhin - B.P. 24
F-67401 Illkirch
phone: +33(0)3 90 24 42 35
mobile: +33(0)6 89 56 24 46
fax: +33(0)3 90 24 43 10
email: didier.rognan_at_pharma.u-strasbg.fr
www: http://lead6.u-strasbg.fr/bioinfo
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Received on Fri Apr 06 2001 - 09:41:19 PDT
