AMBER Archive (2002)

Subject: Re: Extra points

From: David A. Case (case_at_scripps.edu)
Date: Thu Aug 15 2002 - 18:01:21 CDT

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) 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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