X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fprobabl.F;h=62da77fe1a2836aea04f5bf78487e1e8eb84fe24;hb=1d9e46e3a0f61fb1f84708bf20fdc8a7d93a2339;hp=2f34f6134cdbb839de8c2fe4575f95b01a907357;hpb=b5c5898457e275fa46ddaf17c33dc520491cc74f;p=unres.git

diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F
index 2f34f61..62da77f 100644
--- a/source/cluster/wham/src/probabl.F
+++ b/source/cluster/wham/src/probabl.F
@@ -197,16 +197,20 @@ cc        if (wcorr6.eq.0) ecorr6=0.0d0
 #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
         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
         totfree(i)=etot
-#endif
 #ifdef DEBUG
-        
         write (iout,*) "etrop", i,ii,ib,
      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
      &   entfac(ii),Fdimless(i)
 #endif
+#endif
       enddo   ! i
 #ifdef MPI
       call MPI_Gatherv(Fdimless_(1),scount(me),
@@ -226,6 +230,7 @@ cc        if (wcorr6.eq.0) ecorr6=0.0d0
           entfac(i)=entfac_(i)
         enddo
 #endif
+
 #ifdef DEBUG
         write (iout,*) "The FDIMLESS array before sorting"
         do i=1,ncon
@@ -251,14 +256,12 @@ c        write (iout,*) "qfree",qfree
         sumprob=0.0
         do i=1,min0(ncon,maxstr_proc)-1 
           sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree 
-c#define DEBUG
 #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
-c#undef DEBUG
           if (sumprob.gt.prob_limit) goto 122
 c          if (sumprob.gt.1.00d0) goto 122
           nlist=nlist+1