X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fprobabl.F;h=53735e872004bda44f0b7274354d06cc0621029a;hb=95abe93df3a12f9cf8d94b2ed69c14cc4b3363e0;hp=7fcd29b7d17ffbedb6e1eff6fdde46ade371879b;hpb=62a2778d80b51198f1240d5deccabcb44466dc08;p=unres.git

diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F
index 7fcd29b..53735e8 100644
--- a/source/cluster/wham/src/probabl.F
+++ b/source/cluster/wham/src/probabl.F
@@ -28,8 +28,9 @@
       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
@@ -111,13 +112,13 @@ c        write (iout,*) "i",i," ii",ii
           call int_from_cart1(.false.)
           call etotal(energia(0),fT)
           totfree(i)=energia(0)
-c#define DEBUG
+#define DEBUG
 #ifdef DEBUG
           write (iout,*) i," energia",(energia(j),j=0,20)
           call enerprint(energia(0),ft)
           call flush(iout)
 #endif
-c#undef DEBUG
+#undef DEBUG
           do k=1,max_ene
             enetb(k,i)=energia(k)
           enddo
@@ -172,8 +173,13 @@ cc        if (wcorr6.eq.0) ecorr6=0.0d0
      &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
      &  +wbond*estr
 #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,
@@ -182,19 +188,22 @@ cc        if (wcorr6.eq.0) ecorr6=0.0d0
 #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
 c#define DEBUG
 #ifdef DEBUG