wham with mpich2 (no aliasing) and new dimenstions

[unres.git] / source / cluster / wham / src / probabl.F

diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F
index da1bf5c..2f34f61 100644 (file)
--- a/source/cluster/wham/src/probabl.F
+++ b/source/cluster/wham/src/probabl.F
@@ -31,8 +31,9 @@
       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
@@ -193,8 +194,13 @@ cc        if (wcorr6.eq.0) ecorr6=0.0d0
      &  +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,
@@ -203,19 +209,22 @@ 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
 #ifdef DEBUG
         write (iout,*) "The FDIMLESS array before sorting"