character*5 ctemper
integer ilen
external ilen
- real*4 Fdimless(maxconf)
+ real*4 Fdimless(maxconf),Fdimless_(maxconf)
double precision energia(0:max_ene)
+ double precision totfree_(maxconf),entfac_(maxconf)
do i=1,ncon
list_conf(i)=i
enddo
c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
+ write (iout,*) i," energia",(energia(j),j=0,max_ene)
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
estr=enetb(18,i)
esccor=enetb(19,i)
edihcnstr=enetb(20,i)
+ evdw_t=enetb(21,i)
c#ifdef SPLITELE
c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
c &ft(1)*welec*ees+wvdwpp*evdw1
write (iout,*) "evdw1", wvdwpp,evdw1
write (iout,*) "ebe" ebe,wang
#endif
+#ifdef MPI
+ Fdimless_(i)=beta_h(ib)*etot+entfac(ii)
+ totfree_(i)=etot
+#else
Fdimless(i)=beta_h(ib)*etot+entfac(ii)
totfree(i)=etot
+#endif
#ifdef DEBUG
write (iout,*) "fdim calc", i,ii,ib,
& 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
#endif
enddo ! i
#ifdef MPI
- call MPI_Gatherv(Fdimless(1),scount(me),
+ call MPI_Gatherv(Fdimless_(1),scount(me),
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
- call MPI_Gatherv(totfree(1),scount(me),
+ call MPI_Gatherv(totfree_(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),
- & MPI_DOUBLE_PRECISION,entfac(1),
+ & MPI_DOUBLE_PRECISION,entfac_(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
if (me.eq.Master) then
+ do i=1,ncon
+ entfac(i)=entfac_(i)
+ enddo
#endif
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"