X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fprobabl.F;h=d235ea5463edd13fe60d74d22a79e86b87feeaa7;hb=95abe93df3a12f9cf8d94b2ed69c14cc4b3363e0;hp=293fb8fb2c10320a3470aafa95c2ba6f373776e2;hpb=62a2778d80b51198f1240d5deccabcb44466dc08;p=unres.git

diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F
index 293fb8f..d235ea5 100644
--- a/source/cluster/wham/src-M/probabl.F
+++ b/source/cluster/wham/src-M/probabl.F
@@ -29,8 +29,9 @@
       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
@@ -207,8 +208,13 @@ c#endif
         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),
@@ -216,19 +222,22 @@ c#endif
 #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"