wylaczenie diagnostyki

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

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 8a9a3eb..4f753e4 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -134,7 +134,7 @@ C
 cmc
 cmc Sep-06: egb takes care of dynamic ss bonds too
 cmc
-      if (dyn_ss) call dyn_set_nss
+c      if (dyn_ss) call dyn_set_nss
 
 c      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
@@ -331,6 +331,7 @@ C
       energia(23)=evdw_m
 c      print *," Processor",myrank," calls SUM_ENERGY"
       call sum_energy(energia,.true.)
+      if (dyn_ss) call dyn_set_nss
 c      print *," Processor",myrank," left SUM_ENERGY"
 #ifdef TIMING
 #ifdef MPI
@@ -1589,6 +1590,8 @@ C
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
               call dyn_ssbond_ene(i,j,evdwij)
               evdw=evdw+evdwij
+              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') 
+     &                        'evdw',i,j,evdwij,' ss'
             ELSE
             ind=ind+1
             itypj=itype(j)
@@ -4925,9 +4928,11 @@ C
           enddo
         enddo
 10      continue
-        if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
-     &   i,theta(i)*rad2deg,phii*rad2deg,
+c        lprn1=.true.
+        if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') 
+     &  'ebe', i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
+c        lprn1=.false.
         etheta=etheta+ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1