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)
(vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
if (iprint.gt.0) &
write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),&
- " for conformation",ii
+ " for conformation",ii,mnum
if (iprint.gt.1) then
write (iout,*) "The Cartesian geometry is:"
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
enddo
enddo
! Store parameters of the cumulants
- do i=-nloctyp,nloctyp
+ do i=1,nloctyp
do j=1,2
b1_all(j,i,iparm)=b1(j,i)
b1tilde_all(j,i,iparm)=b1tilde(j,i)
enddo
! Restore parameters of the cumulants
- do i=-nloctyp,nloctyp
+ do i=1,nloctyp
do j=1,2
b1(j,i)=b1_all(j,i,iparm)
b1tilde(j,i)=b1tilde_all(j,i,iparm)
real(kind=8) :: etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,&
escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,&
eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt, &
- ecation_prot, ecationcation
+ 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,ecation_nucl
+
integer :: i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
real(kind=8) :: qfree,sumprob,eini,efree,rmsdev
character(len=80) :: bxname
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
edihcnstr=enetb(19,i,iparm)
ecationcation=enetb(42,i,iparm)
ecation_prot=enetb(41,i,iparm)
+ evdwpp = enetb(26,i,iparm)
+ eespp = enetb(27,i,iparm)
+ evdwpsb = enetb(28,i,iparm)
+ eelpsb = enetb(29,i,iparm)
+ evdwsb = enetb(30,i,iparm)
+ eelsb = enetb(31,i,iparm)
+ estr_nucl = enetb(32,i,iparm)
+ ebe_nucl = enetb(33,i,iparm)
+ esbloc = enetb(34,i,iparm)
+ etors_nucl = enetb(35,i,iparm)
+ etors_d_nucl = enetb(36,i,iparm)
+ ecorr_nucl = enetb(37,i,iparm)
+ ecorr3_nucl = enetb(38,i,iparm)
+ epeppho= enetb(49,i,iparm)
+ 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)
+! wpeppho=ww(49)
!#ifdef SPLITELE
! etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
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 &
+edihcnstr+wtor_d*etors_d+wsccor*esccor &
- +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
+ +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation&
+ +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+ +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+ +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&
+ +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 &
+wtor_d*etors_d+wsccor*esccor &
- +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
+ +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation&
+ +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+ +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+ +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&
+ +wcatnucl*ecation_nucl
+
#endif
#ifdef MPI
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
#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),&
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
projects / unres4.git / blobdiff