parameter (maxprocs=16)
C Max. number of AA residues
integer maxres,maxres2
- parameter (maxres=650)
+ parameter (maxres=350)
C Appr. max. number of interaction sites
parameter (maxres2=2*maxres)
C Max. number of variables
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
& it,ncon_work,ind1,ilen
double precision t1,t2,tcpu,difconf
+ real diss_(maxdist)
double precision varia(maxvar)
double precision hrtime,mintime,sectime
if (ind.ge.indstart(me) .and. ind.le.indend(me)) then
#endif
ind1=ind1+1
+#ifdef MPI
+ DISS_(IND1)=DIFCONF(I,J)
+#else
DISS(IND1)=DIFCONF(I,J)
+#endif
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
#ifdef MPI
endif
PRINT '(a)','End of distance computation'
#ifdef MPI
- call MPI_Gatherv(diss(1),scount(me),MPI_REAL,diss(1),
+ call MPI_Gatherv(diss_(1),scount(me),MPI_REAL,diss(1),
& scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
if (me.eq.master) then
#endif
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
& +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
& +wbond*estr+ehomology_constr
#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,*) "etrop", i,ii,ib,
#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"
* Max. number of conformations in the data set.
*
integer maxconf,maxstr_proc
- PARAMETER (MAXCONF=10000)
+ PARAMETER (MAXCONF=15000)
parameter (maxstr_proc=maxconf/2)
*
* Max. number of "distances" between conformations.
200 FORMAT (/'FAMILY ',I4,' WITH TOTAL FREE ENERGY',1pE15.5,
& ' CONTAINS ',I4,' CONFORMATION(S): ')
c 300 FORMAT ( 8(I4,F6.1))
- 300 FORMAT (5(I4,1pe12.3))
+ 300 FORMAT (5(I6,1pe12.3))
400 FORMAT (//'ASSIGNMENT OF CONSECUTIVE CONFORMATIONS TO FAMILIES:')
- 500 FORMAT (8(2I4,2X))
+ 500 FORMAT (8(I6,I4,2X))
600 FORMAT ('REMARK FAMILY',I4,' CONFORMATION',I4,' ENERGY ',E15.6)
RETURN
END