Re: amber-developers: Extra Points Calculation

From: Volodymyr Babin <vbabin.ncsu.edu>
Date: Tue, 11 Nov 2008 20:00:57 -0500 (EST)

> I tried to expand the size of max14 (not as much as you did), and was
> still getting segfaults on Lachele's example.

You are right, increase of max14 seems to be enough, i.e., there is no
reason to introduce the 'LP ' symbol. The following seems to be good
to run Lachele's constant volume example (at least for a hundred steps).

Index: extra_pts.f
===================================================================
RCS file: /cvsroot/amber11/src/sander/extra_pts.f,v
retrieving revision 10.5
diff -u -r10.5 extra_pts.f
--- extra_pts.f 18 Sep 2008 18:26:42 -0000 10.5
+++ extra_pts.f 12 Nov 2008 00:54:24 -0000
.@ -134,7 +134,7 @@
 #ifndef LES
    call allocate_frames(numextra,ifrtyp,iatcen,inumep, &
          iepfr,ifrst,imid,ithrd,leploc)
- max14 = 3*(nphih+nphia+ndper)
+ max14 = 12*(nphih+nphia+ndper)
    call allocate_14nb(inb_14,max14)
 #endif

.@ -214,7 +214,7 @@
    max11 = natom+numextra
    max12 = 3*(nbonh+nbona+nbper)
    max13 = 3*(ntheth+ntheta+ngper)
- max14 = 3*(nphih+nphia+ndper)
+ max14 = 12*(nphih+nphia+ndper)
    maxa = max(max11,max12,max13,max14)
    allocate( s3(maxa), stat=ier )
    REQUIRE( ier == 0 )
.@ -243,9 +243,9 @@
    REQUIRE( ier==0 )
    allocate ( i13(6*(ntheth+ntheta+ngper)), stat=ier)
    REQUIRE( ier==0 )
- allocate ( i14(6*(nphih+nphia+ndper)), stat=ier)
+ allocate ( i14(2*max14), stat=ier)
    REQUIRE( ier==0 )
- allocate ( nb_14_list(3*(nphih+nphia+ndper)), stat=ier)
+ allocate ( nb_14_list(max14), stat=ier)
    REQUIRE( ier==0 )

    call get_nghbrs(ibh,jbh,ib,jb,icb,nbonh,nbona+nbper, &
Received on Fri Dec 05 2008 - 14:31:06 PST
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