AMBER Archive (2009)

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

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Mar 16 2009 - 10:45:47 CDT

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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