c do i=1,ncon
c write (iout,*) i,list_conf(i)
c enddo
+c do i=1,ncon
+c write(iout,*) "entrop before", entfac(i),i
+c enddo
+
#ifdef MPI
write (iout,*) me," indstart",indstart(me)," indend",indend(me)
call daread_ccoords(indstart(me),indend(me))
#endif
+c do i=1,ncon
+c write(iout,*) "entrop after", entfac(i),i
+c enddo
+
c write (iout,*) "ncon",ncon
+
temper=1.0d0/(beta_h(ib)*1.987D-3)
c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
c quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
call int_from_cart1(.false.)
call etotal(energia(0),fT)
totfree(i)=energia(0)
+c#define DEBUG
#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
+ write (iout,*) i," energia",(energia(j),j=0,20)
+ call enerprint(energia(0),ft)
+ call flush(iout)
#endif
+c#undef DEBUG
do k=1,max_ene
enetb(k,i)=energia(k)
enddo
ecorr=enetb(4,i)
ecorr5=enetb(5,i)
ecorr6=enetb(6,i)
+cc if (wcorr6.eq.0) ecorr6=0.0d0
eel_loc=enetb(7,i)
eello_turn3=enetb(8,i)
eello_turn4=enetb(9,i)
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
& +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+ & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
& +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
& +ft(2)*wturn3*eello_turn3
& +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
#else
etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
& +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+ & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
& +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
& +ft(2)*wturn3*eello_turn3
& +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
Fdimless(i)=beta_h(ib)*etot+entfac(ii)
totfree(i)=etot
#ifdef DEBUG
- write (iout,*) i,ii,ib,
+
+ write (iout,*) "etrop", i,ii,ib,
& 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
& entfac(ii),Fdimless(i)
#endif
& MPI_COMM_WORLD, IERROR)
if (me.eq.Master) then
#endif
+c#define DEBUG
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
do i=1,ncon
write (iout,*) i,list_conf(i),fdimless(i)
enddo
#endif
+c#undef DEBUG
do i=1,ncon
totfree(i)=fdimless(i)
enddo
qfree=0.0d0
do i=1,ncon
- qfree=qfree+exp(-fdimless(i)+fdimless(1))
+ qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1)))
enddo
c write (iout,*) "qfree",qfree
nlist=1
sumprob=0.0
do i=1,min0(ncon,maxstr_proc)-1
- sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
+ sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree
+c#define DEBUG
#ifdef DEBUG
- write (iout,*) i,ib,beta_h(ib),
+ write (iout,*) 'i=',i,ib,beta_h(ib),
& 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
& totfree(list_conf(i)),
& -entfac(list_conf(i)),fdimless(i),sumprob
#endif
+c#undef DEBUG
if (sumprob.gt.prob_limit) goto 122
c if (sumprob.gt.1.00d0) goto 122
nlist=nlist+1