X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fenergy_p_new_barrier.F;h=3f5429d53c797c87b7fb1ecb175e5e027068ebed;hb=57038e4bdff4cc9534106b25bfbd4b9a844d47fd;hp=190574ea63485b2152d17eefd592a8dac315e482;hpb=32caa3b64eb94b90fa9fd402b77263ea89efffa1;p=unres.git

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 190574e..3f5429d 100644
--- a/source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F
@@ -118,9 +118,17 @@ c        call chainbuild_cart
 c      write (iout,*) "itime_mat",itime_mat," imatupdate",imatupdate
       if (mod(itime_mat,imatupdate).eq.0) then
         call make_SCp_inter_list
+c        write (iout,*) "Finished make_SCp_inter_list"
+c        call flush(iout)
         call make_SCSC_inter_list
+c        write (iout,*) "Finished make_SCSC_inter_list"
+c        call flush(iout)
         call make_pp_inter_list
+c        write (iout,*) "Finished make_pp_inter_list"
+c        call flush(iout)
         call make_pp_vdw_inter_list
+c        write (iout,*) "Finished make_pp_vdw_inter_list"
+c        call flush(iout)
       endif
 c      print *,'Processor',myrank,' calling etotal ipot=',ipot
 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
@@ -366,7 +374,17 @@ c         call flush(iout)
 c         write (iout,*) "MULTIBODY_HB ecorr",ecorr,ecorr5,ecorr6,n_corr,
 c     &     n_corr1
 c         call flush(iout)
+      else
+         ecorr=0.0d0
+         ecorr5=0.0d0
+         ecorr6=0.0d0
+         eturn6=0.0d0
       endif
+#else
+      ecorr=0.0d0
+      ecorr5=0.0d0
+      ecorr6=0.0d0
+      eturn6=0.0d0
 #endif
 c      print *,"Processor",myrank," computed Ucorr"
 c      write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
@@ -409,15 +427,17 @@ C      print *,"za lipidami"
         call AFMforce(Eafmforce)
       else if (selfguide.gt.0) then
         call AFMvel(Eafmforce)
+      else 
+        Eafmforce=0.0d0
       endif
       if (TUBElog.eq.1) then
 C      print *,"just before call"
         call calctube(Etube)
-       elseif (TUBElog.eq.2) then
+      elseif (TUBElog.eq.2) then
         call calctube2(Etube)
-       else
-       Etube=0.0d0
-       endif
+      else
+        Etube=0.0d0
+      endif
 
 #ifdef TIMING
       time_enecalc=time_enecalc+MPI_Wtime()-time00