Thank you very much Jason!
On Wed, Nov 28, 2012 at 11:23 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Wed, Nov 28, 2012 at 12:46 AM, colvin <colvin4367.gmail.com> wrote:
>
> > Thank you Jason. I already changed the value accordingly but i'm not
> quite
> > sure what do you mean about "change the
> > value of BC_PARMR from 24560 to the sum of all array lengths in the
> > rparms common block". Im sorry, could you pls explain more? Many thanks.
> >
>
> The relevant part of parms.F90 is shown below:
>
> _REAL_ rk(MAX_BOND_TYPE),req(MAX_BOND_TYPE),tk(900),teq(900),pk(1200), &
> pn(1200),phase(1200),cn1(1830),cn2(1830), one_scnb(1200), &
> one_scee(1200), &
> solty(MAX_ATOM_TYPE), &
> gamc(1200),gams(1200), &
> asol(200),bsol(200),hbcut(200), &
> cn3(1830),cn4(1830),cn5(1830)
> common/rparms/rk,req,tk,teq,pk, &
> pn,phase,cn1,cn2,one_scnb, one_scee, solty, &
> gamc,gams,asol,bsol,hbcut, &
> cn3,cn4,cn5 ! mjhsieh: PLEASE, there is no need for common block
> here.
>
> where MAX_BOND_TYPE is set to 5000 above and MAX_ATOM_TYPE is set to 100
> above the quoted text. You need to look at the lengths of every array
> inside the rparms common block and add them up. That is, the size of rk,
> req, tk, teq, pk, etc. BC_PARMR should be set to that sum. So in this
> case the sum is:
>
> 5000 + 5000 + 900 + 900 + 1200 + 1200 + 1200 + 1830 + 1830 + 1200 + 1200 +
> 100 + 1200 + 1200 + 200 + 200 + 200 + 200 + 1830 + 1830 + 1830, which
> should add up to 30050 (hence why I said that number is wrong). If you
> take out the last 3 arrays (CN3, CN4, and CN5), then the number adds up to
> the 24560 that is present there now. If you change 1830 to another number,
> you will have to add up this new sum.
>
> Note this only *really* matters when running sander.MPI, since BC_PARMR is
> only used in MPI_Bcast calls.
>
> Good luck,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Nov 29 2012 - 16:30:02 PST
