X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD-M-newcorr%2Fenergy_p_new_barrier.F;h=c9140a6ccafcd091dd375babb7a9bdedcb02bd6a;hb=5467f8060e885151d3415a9897913776c337d88a;hp=97c4144457c970b784fccc10af8d887f5fe7f501;hpb=4d3fd4762ad7bfc6b3fdd9915befe7ea8da7f2e0;p=unres.git

diff --git a/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F b/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F
index 97c4144..c9140a6 100644
--- a/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F
@@ -710,7 +710,6 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
-#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc before reduce"
       do i=1,nres
@@ -719,7 +718,6 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
         do i=1,nres
          do j=1,3
           gloc_scbuf(j,i)=gloc_sc(j,i,icg)
@@ -739,7 +737,6 @@ c      enddo
         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc after reduce"
       do i=1,nres
@@ -748,7 +745,6 @@ c      enddo
        enddo
       enddo
 #endif
-#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc after reduce"
       do i=1,4*nres
@@ -5808,7 +5804,7 @@ c----------------------------------------------------------------------------
       logical lprn
 C Set lprn=.true. for debugging
       lprn=.false.
-c     lprn=.true.
+c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
         if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 
@@ -5856,12 +5852,12 @@ C
 C Subtract the constant term
         etors=etors-v0(itori,itori1,iblock)
           if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
-     &         'etor',i,etors_ii-v0(itori,itori1,iblock)
+     &         'etor',i,etors_ii
         if (lprn)
-     &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+     &  write (iout,'(2(a3,2x,i3,2x),2i3,f10.2,6f8.3/36x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1(j,itori,itori1,iblock),j=1,6),
-     &  (v2(j,itori,itori1,iblock),j=1,6)
+     &  rad2deg*phii,
+     &  (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
         gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
 c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
       enddo