AMBER Archive (2009)

Subject: Re: [AMBER] minimisation with igb=10

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Mar 16 2009 - 11:04:37 CDT

I don't think so- but Ray Luo can provide a better answer to this.
as usual, though, it may take you less time to try it out than to wait for
someone to answer....

On Mon, Mar 16, 2009 at 11:56 AM, Bala subramanian <
bala.biophysics_at_gmail.com> wrote:

> 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_at_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_at_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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