Adam's 5D respa update

[unres.git] / source / unres / src-HCD-5D / energy_p_new_barrier.F

diff --git a/source/unres/src-HCD-5D/energy_p_new_barrier.F b/source/unres/src-HCD-5D/energy_p_new_barrier.F
index ef19809..44023d0 100644 (file)
--- a/source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F
@@ -112,18 +112,15 @@ C FG slaves receive the WEIGHTS array
         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
 c        call chainbuild_cart
       endif
-#ifndef DFA
-      edfadis=0.0d0
-      edfator=0.0d0
-      edfanei=0.0d0
-      edfabet=0.0d0
-#endif
       if (nfgtasks.gt.1) then
         call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR)
       endif
-      if (mod(itime_mat,imatupdate).eq.0) call make_SCp_inter_list
-      if (mod(itime_mat,imatupdate).eq.0) call make_SCSC_inter_list
-      if (mod(itime_mat,imatupdate).eq.0) call make_pp_inter_list
+      if (mod(itime_mat,imatupdate).eq.0) then
+        call make_SCp_inter_list
+        call make_SCSC_inter_list
+        call make_pp_inter_list
+        call make_pp_vdw_inter_list
+      endif
 c      print *,'Processor',myrank,' calling etotal ipot=',ipot
 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 #else
@@ -134,6 +131,13 @@ c      endif
 #ifdef TIMING
       time00=MPI_Wtime()
 #endif
+
+#ifndef DFA
+      edfadis=0.0d0
+      edfator=0.0d0
+      edfanei=0.0d0
+      edfabet=0.0d0
+#endif
 C 
 C Compute the side-chain and electrostatic interaction energy
 C
@@ -3869,7 +3873,7 @@ c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
 CTU KURWA
 c      do i=iatel_s,iatel_e
-       do icont=g_listpp_start,g_listpp_end
+      do icont=g_listpp_start,g_listpp_end
         i=newcontlistppi(icont)
         j=newcontlistppj(icont)
 C        do i=75,75