Hi Ross
Thanks for your reply. I am using openMPI.
which mpirun ---->/opt/openmpi/bin/mpirun
which mpif90 ---->/opt/openmpi/bin/mpif90
echo $PATH
----->/opt/openmpi/bin:......................................................................
Does this MPI correct.
I used the following command for the simulation. I did not use the queuing
system.
mpirun --hostfile lam.hosts sander.MPI -O -i ComplexTestHeat.in -o
ComplexTestHeat.out -p ComplexTest.prmtop -c ComplexTestMinimz.rst -r
ComplexTestHeat.rst -x ComplexTestHeat.mdcrd
lam.hosts file is
compute-0-0 cpu=8
compute-0-1 cpu=8
Am I doing the right things?
Thanks
Uday
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Received on Fri Aug 16 2013 - 06:00:04 PDT
