DFA parallel correction

[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 190574e..0701f52 100644 (file)
--- a/source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F
@@ -103,10 +103,10 @@ C FG slaves receive the WEIGHTS array
           wliptran=weights(22)
           wtube=weights(25)
           wsaxs=weights(26)
-          wdfa_dist=weights_(28)
-          wdfa_tor=weights_(29)
-          wdfa_nei=weights_(30)
-          wdfa_beta=weights_(31)
+          wdfa_dist=weights(28)
+          wdfa_tor=weights(29)
+          wdfa_nei=weights(30)
+          wdfa_beta=weights(31)
         endif
         time_Bcast=time_Bcast+MPI_Wtime()-time00
         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
@@ -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
@@ -2288,6 +2308,12 @@ C Calculate gradient components.
            fac=rij*fac-2*expon*rrij*e_augm
            fac=fac+(evdwij+e_augm)*sssgrad/sss*rij
 C Calculate the radial part of the gradient
+           gg_lipi(3)=eps1*(eps2rt*eps2rt)
+     &       *(eps3rt*eps3rt)*sss/2.0d0*(faclip*faclip*
+     &        (aa_lip(itypi,itypj)-aa_aq(itypi,itypj))
+     &       +faclip*(bb_lip(itypi,itypj)-bb_aq(itypi,itypj)))
+           gg_lipj(3)=ssgradlipj*gg_lipi(3)
+           gg_lipi(3)=gg_lipi(3)*ssgradlipi
            gg(1)=xj*fac
            gg(2)=yj*fac
            gg(3)=zj*fac