X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=5be1ec503517f6370f37803f3614d3ebeb77cc71;hb=0bf24275169a866e432421e1467cd3ca9508208f;hp=5d46bbb4fcc5274c66a5170483f16baeda56a949;hpb=1c72360272923dc9e4bb3cdf4337e8ea20f8b5a7;p=unres.git

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 5d46bbb..5be1ec5 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -28,12 +28,6 @@ cMS$ATTRIBUTES C ::  proc_proc
 c      print*,"ETOTAL Processor",fg_rank," absolute rank",myrank,
 c     & " nfgtasks",nfgtasks
       call flush(iout)
-#ifndef DFA
-      edfadis=0.0d0
-      edfator=0.0d0
-      edfanei=0.0d0
-      edfabet=0.0d0
-#endif
       if (nfgtasks.gt.1) then
 #ifdef MPI
         time00=MPI_Wtime()
@@ -105,6 +99,12 @@ c      if (modecalc.eq.12.or.modecalc.eq.14) then
 c        call int_from_cart1(.false.)
 c      endif
 #endif     
+#ifndef DFA
+      edfadis=0.0d0
+      edfator=0.0d0
+      edfanei=0.0d0
+      edfabet=0.0d0
+#endif
 #ifdef TIMING
 #ifdef MPI
       time00=MPI_Wtime()
@@ -6343,9 +6343,6 @@ c
 c        sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
           sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
         enddo
-c       grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
-c       grad_theta3=sum_sgtheta/sum_gtheta
-c
 c       Final value of gradient using same var as in Econstr_back
         gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
      &      +sum_sgtheta/sum_gtheta*waga_theta