& dlog(dexp(quotl)+dexp(-quotl))
enddo
c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
& dlog(dexp(quotl)+dexp(-quotl))
enddo
c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
ii=i
#endif
c write (iout,*) "i",i," ii",ii
ii=i
#endif
c write (iout,*) "i",i," ii",ii
- write (iout,*) i," energia",(energia(j),j=0,20)
+ write (iout,*) "Conformation",i
call enerprint(energia(0),ft)
write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
& "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
call enerprint(energia(0),ft)
write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
& "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+#ifdef MPI
+ Fdimless_(i)=beta_h(ib)*etot+entfac(ii)
+ totfree_(i)=etot
+#ifdef DEBUG
+ write (iout,*) "etrop", i,ii,ib,
+ & 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
+ & entfac(ii),Fdimless_(i)
+#endif
+#else
write (iout,*) "etrop", i,ii,ib,
& 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
& entfac(ii),Fdimless(i)
#endif
write (iout,*) "etrop", i,ii,ib,
& 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
& entfac(ii),Fdimless(i)
#endif
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
& MPI_DOUBLE_PRECISION,totfree(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
& MPI_DOUBLE_PRECISION,totfree(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
if (me.eq.Master) then
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
if (me.eq.Master) then
sumprob=0.0
do i=1,min0(ncon,maxstr_proc)-1
sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree
sumprob=0.0
do i=1,min0(ncon,maxstr_proc)-1
sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree
#ifdef DEBUG
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
#ifdef DEBUG
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