AMBER Archive (2002)

Subject: Re: Extra points (fwd)

From: amber_at_heimdal.compchem.ucsf.edu
Date: Mon Aug 26 2002 - 16:51:49 CDT

---------- Forwarded message ----------
Date: Sun, 25 Aug 2002 16:07:58 -0400 (EDT)
From: Sarah Tschampel <tschampe_at_sunchem.chem.uga.edu>
To: David A. Case <case_at_scripps.edu>
Cc: amber_at_heimdal.compchem.ucsf.edu
Subject: Re: Extra points

This patch fixed the problem - thanks so much!

-sarah

On Thu, 15 Aug 2002, David A. Case wrote:

> On Thu, Aug 15, 2002, Sarah Tschampel wrote:
> >
> >
> > The sander run crashes with the error "MAX13 EXCEEDED"
> >
>
> Apply the following patch to extra_pts.f in sander, and recompile; Mike
> Crowley and I think this will fix the problem (only Tom Darden really
> understands this code....). Let us know if you still have problems; (also
> if it works...I'll post an official bug fix).
>
> thanks for the report....dac
>
>
> *** extra_pts.f 2002/01/11 17:21:17 7.25
> --- extra_pts.f 2002/08/15 22:57:53
> ***************
> *** 126,132 ****
> #ifndef LES
> call allocate_frames(numextra,ifrtyp,iatcen,inumep,
> + iepfr,ifrst,imid,ithrd,leploc)
> ! max14 = 2*(nphih+nphia+ndper)
> call allocate_14nb(inb_14,max14)
> #endif
> c
> --- 126,132 ----
> #ifndef LES
> call allocate_frames(numextra,ifrtyp,iatcen,inumep,
> + iepfr,ifrst,imid,ithrd,leploc)
> ! max14 = 3*(nphih+nphia+ndper)
> call allocate_14nb(inb_14,max14)
> #endif
> c
> ***************
> *** 193,201 ****
> call get_istack(i_numnghbr,3*natom)
> call get_istack(i_epowner,natom)
> max11 = natom+numextra
> ! max12 = 2*(nbonh+nbona+nbper)
> ! max13 = 2*(ntheth+ntheta+ngper)
> ! max14 = 2*(nphih+nphia+ndper)
> maxa = max(max11,max12,max13,max14)
> call get_istack(i_11,2*max11)
> call get_istack(i_12,2*max12)
> --- 193,201 ----
> call get_istack(i_numnghbr,3*natom)
> call get_istack(i_epowner,natom)
> max11 = natom+numextra
> ! max12 = 3*(nbonh+nbona+nbper)
> ! max13 = 3*(ntheth+ntheta+ngper)
> ! max14 = 3*(nphih+nphia+ndper)
> maxa = max(max11,max12,max13,max14)
> call get_istack(i_11,2*max11)
> call get_istack(i_12,2*max12)
>
>
>