X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fprobabl.F;h=1ce5ba9adffbbeb9f1ae44557cc257e65ce654be;hb=2e4664425cf99771a8d398073b3c546df52e111b;hp=4e5632e8bd96642d3935949727f9a686b51c5147;hpb=7006db11d703450fb82ce20cfc53f74614334362;p=unres.git

diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F
index 4e5632e..1ce5ba9 100644
--- a/source/cluster/wham/src-M/probabl.F
+++ b/source/cluster/wham/src-M/probabl.F
@@ -90,8 +90,8 @@ C#define DEBUG
                 fT(l)=1.12692801104297249644d0/
      &             dlog(dexp(quotl)+dexp(-quotl))
               enddo
-              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
-              call flush(iout)
+c              write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
+c              call flush(iout)
 #if defined(FUNCTH)
               ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
      &                  320.0d0
@@ -117,7 +117,7 @@ C#define DEBUG
         ii=i
 #endif
 C        write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
-        call flush(iout)
+c        call flush(iout)
         if (ib.eq.1) then
           do j=1,nres
             do k=1,3
@@ -148,15 +148,13 @@ C          call flush(iout)
           totfree_buf(i)=totfree(i)
 c          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
 c          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
-          call enerprint(energia(0),fT)
+c          call enerprint(energia(0),fT)
 c          call pdbout(totfree(i),16,i)
-#define DEBUG
 #ifdef DEBUG
           write (iout,*) i," energia",(energia(j),j=0,max_ene)
           write (iout,*) "etot", etot
           write (iout,*) "ft(6)", ft(6)
 #endif
-#undef DEBUG
           do k=1,max_ene
             enetb(k,i)=energia(k)
           enddo
@@ -247,24 +245,24 @@ c      scount_buf2=scount(0)
 c      entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
 
 #ifdef MPI
-      WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
+c      WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
       call MPI_Gatherv(Fdimless_buf(1),scount(me),
      & MPI_REAL,Fdimless(1),
      & scount(0),idispl(0),MPI_REAL,Master,
      & MPI_COMM_WORLD, IERROR)
-      WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
+c      WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
       call MPI_Gatherv(totfree_buf(1),scount(me),
      & MPI_DOUBLE_PRECISION,totfree(1),
      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
      & MPI_COMM_WORLD, IERROR)
-      WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
+c      WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
       call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
      & MPI_DOUBLE_PRECISION,entfac(1),
      & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
      & MPI_COMM_WORLD, IERROR)
-      WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
+c      WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
       if (me.eq.Master) then
-      WRITE (iout,*) "me.eq.Master"
+c      WRITE (iout,*) "me.eq.Master"
 #endif
 #ifdef DEBUG
         write (iout,*) "The FDIMLESS array before sorting"
@@ -272,16 +270,16 @@ c      entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
 c          write (iout,*) i,fdimless(i)
         enddo
 #endif
-      WRITE (iout,*) "Wchodze do call mysort1"
+c      WRITE (iout,*) "Wchodze do call mysort1"
         call mysort1(ncon,Fdimless,list_conf)
-      WRITE (iout,*) "Wychodze z call mysort1"
-C#ifdef DEBUG
+c      WRITE (iout,*) "Wychodze z call mysort1"
+#ifdef DEBUG
         write (iout,*) "The FDIMLESS array after sorting"
         do i=1,ncon
           write (iout,*) i,list_conf(i),fdimless(i)
         enddo
-c#endif
-      WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
+#endif
+c      WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
         do i=1,ncon
           totfree(i)=fdimless(i)
         enddo
@@ -296,13 +294,13 @@ c        write (iout,*) "qfree",qfree
         write (iout,*) "ncon", ncon,maxstr_proc
         do i=1,min0(ncon,maxstr_proc)-1 
           sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree 
-C#ifdef DEBUG
+#ifdef DEBUG
           write (iout,*) "tu szukaj ponizej 7"
           write (iout,*) 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
-C#endif
+#endif
           if (sumprob.gt.prob_limit) goto 122
 c          if (sumprob.gt.1.00d0) goto 122
           nlist=nlist+1