endif
endif
potE(iii+1,iparm)=energia(0)
- do k=1,49
+ do k=1,50
enetb(k,iii+1,iparm)=energia(k)
enddo
! write (iout,'(2i5,21f8.2)') "debug",k,iii+1,(enetb(k,iii+1,iparm),k=1,21)
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
integer :: iperm(MaxStr)
integer :: islice
integer,dimension(0:nprocs) :: scount_
-
+ write(iout,*) "Begin make ensemble"
#ifdef MPI
if (me.eq.Master) then
#endif
form="unformatted",access="direct",recl=lenrec1)
#ifdef MPI
endif
-#endif
+#endif
+ write(iout,*) "iparmprint",iparmprint,iparm
do iparm=1,iparm
if (iparm.ne.iparmprint) exit
call restore_parm(iparm)
do ib=1,nT_h(iparm)
-#ifdef DEBUG
+!#ifdef DEBUG
write (iout,*) "iparm",iparm," ib",ib
-#endif
+!#endif
temper=1.0d0/(beta_h(ib,iparm)*1.987D-3)
! quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
! quotl=1.0d0
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
Fdimless(i)= &
beta_h(ib,iparm)*etot-entfac(i)
potE(i,iparm)=etot
-#ifdef DEBUG
+!#ifdef DEBUG
write (iout,*) i,indstart(me)+i-1,ib,&
1.0d0/(1.987d-3*beta_h(ib,iparm)),potE(i,iparm),&
-entfac(i),Fdimless(i)
-#endif
+!#endif
#else
Fdimless(i)=beta_h(ib,iparm)*etot-entfac(i)
potE(i,iparm)=etot
WHAM_COMM, IERROR)
#endif
if (me.eq.Master) then
-#ifdef DEBUG
+!#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
do i=1,ntot(islice)
write (iout,*) i,fdimless(i)
enddo
-#endif
+!#endif
#endif
do i=1,ntot(islice)
iperm(i)=i
enddo
call mysort1(ntot(islice),Fdimless,iperm)
-#ifdef DEBUG
+!#ifdef DEBUG
write (iout,*) "The FDIMLESS array after sorting"
do i=1,ntot(islice)
write (iout,*) i,iperm(i),fdimless(i)
enddo
-#endif
+!#endif
qfree=0.0d0
do i=1,ntot(islice)
qfree=qfree+exp(-fdimless(i)+fdimless(1))
sumprob=0.0
do i=1,min0(ntot(islice),ensembles)
sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
-#ifdef DEBUG
+!#ifdef DEBUG
write (iout,*) i,ib,beta_h(ib,iparm),&
1.0d0/(1.987d-3*beta_h(ib,iparm)),iperm(i),&
potE(iperm(i),iparm),&
-entfac(iperm(i)),fdimless(i),sumprob
-#endif
+!#endif
if (sumprob.gt.0.99d0) goto 122
nlist=nlist+1
enddo
ik=ii-indstart(iproc)+1
if (iproc.ne.Master) then
if (me.eq.iproc) then
-#ifdef DEBUG
+!#ifdef DEBUG
write (iout,*) "i",i," ii",ii," iproc",iproc," ik",ik,&
" energy",potE(ik,iparm)
-#endif
+!#endif
call MPI_Send(potE(ik,iparm),1,MPI_DOUBLE_PRECISION,&
Master,i,WHAM_COMM,IERROR)
else if (me.eq.Master) then
enepot(i)=potE(iperm(i),iparm)
enddo
#endif
+ write(iout,*) "DEBUG",me
#ifdef MPI
if (me.eq.Master) then
#endif