X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=9d03cee732adfd895c26b2afeea76d947f56a80f;hb=94b0e723bdb0f8ecbcf6ae149e13db8b75686fb9;hp=5ce2fff3b670d89fd3f727c70b4ddefdc4794df3;hpb=a45ce81aae2c857c30b821e39e45a7a08356de4d;p=unres.git

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index 5ce2fff..9d03cee7 100644
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -45,6 +45,7 @@
       double precision fT(6),quot,quotl,kfacl,kfac /2.4d0/,T0 /3.0d2/
       double precision tt
       integer snk_p(MaxR,MaxT_h,Max_parm)
+      integer scount_(0:MaxProcs)
       logical lerr
       character*64 bprotfile_temp
       call opentmp(islice,ientout,bprotfile_temp)
@@ -201,6 +202,10 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         " the value read in: ",energia(0),eini," point",
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
+              call pdbout(indstart(me1)+iii,
+     & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+     &energia(0),eini,0.0d0,0.0d0)
+              call enerprint(energia(0),fT)
               errmsg_count=errmsg_count+1
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"
@@ -265,11 +270,11 @@ c     &   " snk",snk_p(iR,ib,ipar)
   121   continue
       enddo   
 #ifdef MPI
-      scount(me)=iii 
+      scount_(me)=iii 
       write (iout,*) "Me",me," scount",scount(me)
       call flush(iout)
 c  Master gathers updated numbers of conformations written by all procs.
-      call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1, 
+      call MPI_AllGather( scount_(me), 1, MPI_INTEGER, scount(0), 1, 
      &  MPI_INTEGER, WHAM_COMM, IERROR)
       indstart(0)=1
       indend(0)=scount(0)