X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=3850030dc99d0227959db25f1a5c6312bd58ee92;hb=b73c2811bb5145f77941bc4616497f866b942891;hp=0f6c7328d169cfb4194d86594759be17f63dfb02;hpb=9c0bfb53163c8ec9e78cfa992fb222f1c8be23bd;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 0f6c732..3850030 100644
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -164,8 +164,12 @@ c      call memmon_print_usage()
 	rr0(i)=0.0D0
 	a0thet(i)=0.0D0
 	do j=1,2
-	  athet(j,i)=0.0D0
-	  bthet(j,i)=0.0D0
+         do k=-1,1
+         do kk=-1,1
+          athet(j,i,k,kk)=0.0D0
+	  bthet(j,i,k,kk)=0.0D0
+         enddo
+         enddo
         enddo
 	do j=0,3
 	  polthet(j,i)=0.0D0
@@ -191,15 +195,17 @@ c      call memmon_print_usage()
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
+      do iblock=1,2
       do i=1,maxtor
 	itortyp(i)=0
 	do j=1,maxtor
 	  do k=1,maxterm
-	    v1(k,j,i)=0.0D0
-	    v2(k,j,i)=0.0D0
+	    v1(k,j,i,iblock)=0.0D0
+	    v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
       enddo
+      enddo
       do i=1,maxres
 	itype(i)=0
 	itel(i)=0
@@ -345,6 +351,7 @@ cd    write (iout,*) 'ns=',ns,' nss=',nss,' ihpb,jhpb',
 cd   &   (ihpb(i),jhpb(i),i=1,nss)
       do i=nnt,nct-1
         scheck=.false.
+        if (dyn_ss) goto 10
         do ii=1,nss
           if (ihpb(ii).eq.i+nres) then
             scheck=.true.
@@ -1376,6 +1383,7 @@ c------------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
+c      write(2,*)"hpb_partition: nhpb=",nhpb
 #ifdef MPI
       call int_bounds(nhpb,link_start,link_end)
       if (.not. out1file) 
@@ -1387,5 +1395,6 @@ c------------------------------------------------------------------------------
       link_start=1
       link_end=nhpb
 #endif
+c      write(2,*)"hpb_partition: link_start=",nhpb," link_end=",link_end
       return
       end