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
==================================================================
Received on Thu Aug 15 2002 - 16:01:21 PDT
