dynamic dissulfides with finegrain parallelization

[unres.git] / source / unres / src_MD / readrtns.F

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 10cde78..332a2f7 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -1251,18 +1251,6 @@ C Generate distance constraints, if the PDB structure is to be regularized.
         write (iout,'(20i4)') (iss(i),i=1,ns)
        if (dyn_ss) then
           write(iout,*)"Running with dynamic disulfide-bond formation"
-          do i=nss+1,nhpb
-            ihpb(i-nss)=ihpb(i)
-            jhpb(i-nss)=jhpb(i)
-            forcon(i-nss)=forcon(i)
-            dhpb(i-nss)=dhpb(i)
-          enddo
-          nhpb=nhpb-nss
-          nss=0
-          call hpb_partition
-          do i=1,ns
-            dyn_ss_mask(iss(i))=.true.
-          enddo
        else
         write (iout,'(/a/)') 'Pre-formed links are:' 
        do i=1,nss
@@ -1270,14 +1258,27 @@ C Generate distance constraints, if the PDB structure is to be regularized.
          i2=jhpb(i)-nres
          it1=itype(i1)
          it2=itype(i2)
-         if (me.eq.king.or..not.out1file)
-     &    write (iout,'(2a,i3,3a,i3,a,3f10.3)')
+          write (iout,'(2a,i3,3a,i3,a,3f10.3)')
      &    restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
      &    ebr,forcon(i)
        enddo
        write (iout,'(a)')
        endif
       endif
+      if (ns.gt.0.and.dyn_ss) then
+          do i=nss+1,nhpb
+            ihpb(i-nss)=ihpb(i)
+            jhpb(i-nss)=jhpb(i)
+            forcon(i-nss)=forcon(i)
+            dhpb(i-nss)=dhpb(i)
+          enddo
+          nhpb=nhpb-nss
+          nss=0
+          call hpb_partition
+          do i=1,ns
+            dyn_ss_mask(iss(i))=.true.
+          enddo
+      endif
       if (i2ndstr.gt.0) call secstrp2dihc
 c      call geom_to_var(nvar,x)
 c      call etotal(energia(0))