X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Finitialize_p.F;h=719ea653dba75096d076fa4b0b85ecbd8b9768e6;hb=e22a1f0e211043433e4f7c83d5605fa0edddabc9;hp=0f6c7328d169cfb4194d86594759be17f63dfb02;hpb=4bbd8856e97c43a08a4a650177a2809634f365f4;p=unres.git

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 0f6c732..719ea65 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
@@ -312,7 +316,7 @@ C... to deal with by current processor.
         itask_cont_from(i)=fg_rank
         itask_cont_to(i)=fg_rank
       enddo
-      lprint=.false.
+      lprint=energy_dec
       if (lprint)
      &write (iout,*) 'INIT_INT_TABLE nres=',nres,' nnt=',nnt,' nct=',nct
       n_sc_int_tot=(nct-nnt+1)*(nct-nnt)/2-nss
@@ -345,6 +349,7 @@ 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.
@@ -410,6 +415,7 @@ c            write (iout,*) 'jj=nct'
       iatsc_s=nnt
       iatsc_e=nct-1
 #endif
+      if (iatsc_s.eq.0) iatsc_s=1
 #ifdef MPI
       if (lprint) write (*,*) 'Processor',fg_rank,' CG Group',kolor,
      &   ' absolute rank',myrank,' iatsc_s=',iatsc_s,' iatsc_e=',iatsc_e
@@ -542,6 +548,7 @@ cd        write (iout,*) 'i.gt.nct-iscp'
         endif 
       enddo ! i
 #endif
+      if (iatscp_s.eq.0) iatscp_s=1
       if (lprint) then
         write (iout,'(a)') 'SC-p interaction array:'
         do i=iatscp_s,iatscp_e
@@ -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