On Sun, Apr 18, 2010, Ganesh Krishnan wrote:
>
> 1) /path.to.sander/sander.MPI -O -i trajene.in -o trajene.out -p prmtop
> -c inpcrd -x mdcrd.out -y mdcrd -ref inpcrd -inf trajeneinfo -r
> trajenerestrt
This is incorrect. You need to use mpirun for sander.MPI, e.g.
mpirun -np 2 /path.to.sander/sander.MPI ....
Also, the imin=5 (-y) stuff has had problems with parallel (although nothing
like what you report). Does everything work OK with the serial version?
Maybe this will help(?)....dac
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Received on Sun Apr 18 2010 - 11:30:02 PDT
