eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt, &
ecation_prot, ecationcation,evdwpp,eespp,evdwpsb,eelpsb,evdwsb, &
eelsb,estr_nucl,ebe_nucl,esbloc,etors_nucl,etors_d_nucl,&
- ecorr_nucl,ecorr3_nucl,escbase, epepbase,escpho, epeppho
+ ecorr_nucl,ecorr3_nucl,escbase, epepbase,escpho, epeppho,ecation_nucl
integer :: i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
real(kind=8) :: qfree,sumprob,eini,efree,rmsdev
escpho= enetb(48,i,iparm)
epepbase= enetb(47,i,iparm)
escbase= enetb(46,i,iparm)
+ ecation_nucl=enetb(50,i,iparm)
! wscbase=ww(46)
! wpepbase=ww(47)
! wscpho=ww(48)
etot=wsc*evdw+wscp*evdw2+welec*ees &
+wvdwpp*evdw1 &
+wang*ebe+wtor*etors+wscloc*escloc &
- +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
+ +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 &
+wcorr6*ecorr6+wturn4*eello_turn4 &
+wturn3*eello_turn3 &
+wturn6*eello_turn6+wel_loc*eel_loc &
+wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
- +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho&
+ +wcatnucl*ecation_nucl
#else
etot=wsc*evdw+wscp*evdw2 &
+welec*(ees+evdw1) &
+wang*ebe+wtor*etors+wscloc*escloc &
- +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
+ +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 &
+wcorr6*ecorr6+wturn4*eello_turn4 &
+wturn3*eello_turn3 &
+wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr &
+wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
- +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho&
+ +wcatnucl*ecation_nucl
#endif
#endif
enddo ! i
#ifdef MPI
+ scount_(:)=0
do i=1,scount(me1)
Fdimless_(i)=Fdimless(i)
enddo
+ write(iout,*) "before gather Fdimless"
+ write(iout,*) scount(me),scount_(0),idispl(0)
+ write (iout,*) "added update of scount_"
+ call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount_(0), 1, &
+ MPI_INTEGER, WHAM_COMM, IERROR)
+
+
call MPI_Gatherv(Fdimless_(1),scount(me),&
MPI_REAL,Fdimless(1),&
scount_(0),idispl(0),MPI_REAL,Master,&
WHAM_COMM, IERROR)
+ write(iout,*) "after gather Fdimless"
#ifdef DEBUG
call MPI_Gatherv(potE(1,iparm),scount_(me),&
MPI_DOUBLE_PRECISION,potE(1,iparm),&