Thank you,
I dnt get any error. The run is complete. Is this restriction only for
minimisation. Can i run dynamics with PB in parallel.
On Mon, Mar 16, 2009 at 4:45 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> I believe igb=10 does not run in parallel. do you get an actual error, or
> just wondering why it only uses 1 cpu?
>
> On Mon, Mar 16, 2009 at 11:43 AM, Bala subramanian <
> bala.biophysics.gmail.com> wrote:
>
> > Hello,
> >
> > I am trying to do a minimisation with igb=10, i am submitting a parallel
> > job
> > but it runs in one processor only. The following is my input. Kindly
> write
> > me what is going wrong.
> >
> > STEP 1: minimization with PB
> > &cntrl
> > imin = 1, ntpr = 100, ntr = 1, restraint_wt = 50 , restraintmask =
> > ':1-22', maxcyc =500, ncyc=300,
> > ntmin =2, ntb = 0, igb = 10, cut = 12
> > /
> >
> > command line input
> > mpirun -np 12 sander.MPI -O -i ~/wild/min1.in -c wild_w.crd -p
> > wild_w.top -r min1.rst -o min1.out -ref wild_w.crd
> >
> > Thanks,
> > Bala
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> >
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Received on Wed Mar 18 2009 - 01:09:41 PDT
