**** bugfix.27

Author: SGI
Date: July,6,1998

Severity: moderate
Workarounds: none

Synopsis:  various changes made to amber (additive) didn't 
           get added to the non-additive sections.

Fix:

Apply the following patches:

*** dynlib-old.f	Mon Jul  6 14:55:30 1998
--- dynlib.f	Mon Jul  6 15:04:03 1998
***************
*** 411,418 ****
  C
  #ifdef CRAY_MP
          EKCMLx(1,n) = TMN*VCM(1)*VCM(1)
!         EKCMLx(2,n) = TMN*VCM(2)*VCM(1)
!         EKCMLx(3,n) = TMN*VCM(3)*VCM(1)
    900 CONTINUE
  cmic$ end do
  cmic$ end parallel
--- 411,418 ----
  C
  #ifdef CRAY_MP
          EKCMLx(1,n) = TMN*VCM(1)*VCM(1)
! !       EKCMLx(2,n) = TMN*VCM(2)*VCM(1)
! !       EKCMLx(3,n) = TMN*VCM(3)*VCM(1)
    900 CONTINUE
  cmic$ end do
  cmic$ end parallel
*** efield-old.f	Mon Jun 15 14:42:49 1998
--- efield.f	Mon Jul  6 14:32:16 1998
***************
*** 31,37 ****
--- 31,41 ----
  c
  #include "box.h"
  c
+ #ifdef CRAY_MP
+       DIMENSION C(3,*),EPER(3,*),Q(*),IARA(3,*),IARB(*),XWIJ(3,*),R2(*)
+ #else
        DIMENSION C(3,*),EPER(3,*),Q(*),IARA(2,*),IARB(*),XWIJ(3,*),R2(*)
+ #endif
        dimension n14(*),ni14(15,*),iarx(*),fw(3,*),jpw(*)
        dimension mark(natom) 
  c
***************
*** 44,49 ****
--- 48,56 ----
        DO 400 I = 1,NATOM-1
            npr1 = (iara(1,i) + iara(2,i))
            npr2 = n14(i)
+ #ifdef CRAY_MP
+           lpack = IARA(3,i)
+ #endif
            npr = npr1 + npr2 
  #ifdef CRAYFISH
            npack = 1
*** ew_setup-old.f	Mon Jul  6 15:17:48 1998
--- ew_setup.f	Mon Jul  6 15:19:19 1998
***************
*** 1370,1375 ****
--- 1370,1378 ----
        subroutine start_numtasks()
        implicit none
  #     include "ew_numtasks.h"
+ #ifdef CRAY_MP
+       integer ncpu
+ #endif
  #ifdef MPI
  # include "parallel.h"
  #endif
***************
*** 1387,1392 ****
--- 1390,1399 ----
        enumtasks = 1
  # endif
  #endif
+ #ifdef CRAY_MP
+       enumtasks = ncpu()
+ #endif
+ 
        return
        end
  
*** indip-old.f	Mon Jul  6 14:38:22 1998
--- indip.f	Mon Jul  6 14:40:05 1998
***************
*** 36,42 ****
--- 36,46 ----
  c
        dimension n14(*),ni14(15,*),iarx(*),jpw(*)
        DIMENSION C(3,*),EOLD(3,*),ENEW(3,*),Q(*),POL(*),EPER(3,*)
+ #ifdef CRAY_MP
+       DIMENSION IARA(3,*),IARB(*),XWIJ(3,*),R2(*),mark(*),fw(3,*)
+ #else
        DIMENSION IARA(2,*),IARB(*),XWIJ(3,*),R2(*),mark(*),fw(3,*)
+ #endif
  C
  C     ----- CALCULATE THE INDUCED POLARIZATION TERM -----
  C
***************
*** 59,64 ****
--- 63,72 ----
           npr1 = (iara(1,i) + iara(2,i))
           npr2 = n14(i)
           npr = npr1 + npr2
+ #ifdef CRAY_MP
+          lpack = IARA(3,i)
+ #endif
+ 
  #ifdef CRAYFISH
           npack = 1
  #endif
*** polder-old.f	Mon Jul  6 14:41:01 1998
--- polder.f	Mon Jul  6 14:43:09 1998
***************
*** 28,34 ****
--- 28,38 ----
        real ipairs
  #define CRAYFISH = 1
  #endif
+ #ifdef CRAY_MP
+      dimension x(3,*),f(3,*),p(3,*),q(*),iara(3,*),ipairs(*)
+ #else
        dimension x(3,*),f(3,*),p(3,*),q(*),iara(2,*),ipairs(*)
+ #endif
       $          ,fw(3,*),xij(3,*),r2(*),vt(4),xrc(3,*)
       $          ,n14(*),ni14(15,*),iarx(*),mark(*),jpw(*)
  #include "box.h"
***************
*** 59,64 ****
--- 63,71 ----
        lim = natom - 1
        do 500 i = 1,lim
           qi = q(i)
+ #ifdef CRAY_MP
+          lpack = IARA(3,i)
+ #endif
           npr1 = (iara(1,i) + iara(2,i))
           npr2 = n14(i)
           npr = npr1 + npr2
*** politr-old.f	Mon Jul  6 14:43:37 1998
--- politr.f	Mon Jul  6 14:44:33 1998
***************
*** 49,55 ****
--- 49,59 ----
  C
        DIMENSION C(3,*),f(3,*),EOLD(3,*),ENEW(3,*),EPER(3,*),
       +          Q(*),POL(*)
+ #ifdef CRAY_MP
+       DIMENSION IARA(3,*),ipairs(*),XWIJ(*),R2(*),ipres(*)
+ #else
        DIMENSION IARA(2,*),ipairs(*),XWIJ(*),R2(*),ipres(*)
+ #endif
        dimension n14(*),ni14(15,*),iarx(*),mark(*),jpw(*),fw(3,*)
  C
        ZERO = 0.0d0
*** resnbamp-old.f	Mon Jul  6 15:27:38 1998
--- resnbamp.f	Mon Jun 15 14:41:17 1998
***************
*** 408,414 ****
           do ir = 0, nres-1, ncpu
  cmic$ parallel autoscope
  cmic$*private(ip1,ip2,npr,it_off,npack)
! cmic$*shared(iar1,ipairs,iprtmp,nbit,ip,lpack)
  cmic$ do parallel
              do icpu = 1,ncpu
                 ii = ir + icpu
--- 408,414 ----
           do ir = 0, nres-1, ncpu
  cmic$ parallel autoscope
  cmic$*private(ip1,ip2,npr,it_off,npack)
! cmic$*shared(iar1,ipairs,iprtmp,nbit,ip,lpack,itmp)
  cmic$ do parallel
              do icpu = 1,ncpu
                 ii = ir + icpu
*** tripl-old.f	Mon Jul  6 14:44:55 1998
--- tripl.f	Mon Jul  6 14:54:45 1998
***************
*** 35,42 ****
  c    necessarily be in ascending order due to the seperation
  c    of 6-12 and 10-12 lists
  c
!  
        dimension iar1(2,natom),ipairs(1),itrp(3,nt_lim),ityp(natom)
        dimension ix1(5000),ix2(5000)
  c
  c     iar1 = number of pairs for each atom (iar1(1,i) regular pairs
--- 35,45 ----
  c    necessarily be in ascending order due to the seperation
  c    of 6-12 and 10-12 lists
  c
! #ifdef CRAY_MP
!      dimension iar1(3,natom),ipairs(1),itrp(3,nt_lim),ityp(natom)
! #else
        dimension iar1(2,natom),ipairs(1),itrp(3,nt_lim),ityp(natom)
+ #endif
        dimension ix1(5000),ix2(5000)
  c
  c     iar1 = number of pairs for each atom (iar1(1,i) regular pairs
***************
*** 70,75 ****
--- 73,81 ----
            do 100 i = 1,limi
               ipr = iar1(1,i) + iar1(2,i)
               if(ipr.eq.0) go to 100
+ #ifdef CRAY_MP
+              lpack1 = IAR1(3,i)
+ #endif
  c
  #ifdef CRAYFISH
               NPACK = ipr/NUMPK+1
***************
*** 105,110 ****
--- 111,119 ----
                       joff = joff + jtemp
                       lpack2 = lpack2 + (jtemp/numpk + 1)
    30              continue
+ #ifdef CRAY_MP
+           lpack2 = IAR1(3,j-1)
+ #endif
  c
  #ifdef CRAYFISH
                    NPACK = jpr/NUMPK+1