X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=a5d25b348fef5f3c20431532c7ab809259900c55;hb=bbeeae96ba3edb7acbb8e7e41c0e1cb8a969e025;hp=e36aa272605426c8bf5fddf786b86b1b1fee3291;hpb=13279fc00959f1e7a4bf024637996dcf4c729e99;p=unres.git

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index e36aa27..a5d25b3 100644
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -60,6 +60,8 @@
           enddo
         enddo
       enddo
+      write (iout,*) "indstart(me1),indend(me1)"
+     &,indstart(me1),indend(me1)
       do i=indstart(me1),indend(me1)
 #else
       do iparm=1,nParmSet
@@ -71,6 +73,7 @@
       enddo
       do i=1,ntot
 #endif
+
         read(ientout,rec=i,err=101) 
      &    ((csingle(l,k),l=1,3),k=1,nres),
      &    ((csingle(l,k+nres),l=1,3),k=nnt,nct),
@@ -154,14 +157,17 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
      &      wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
      &      wtor_d,wsccor,wbond
 #endif
+C        write (iout,*) "tuz przed energia"
         call etotal(energia(0),fT)
+C        write (iout,*) "tuz za energia"
+
 #ifdef DEBUG
         write (iout,*) "Conformation",i
           write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
           write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
         call enerprint(energia(0),fT)
         write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
-        write (iout,*) "ftors",ftors
+        write (iout,*) "ftors(1)",ftors(1)
         call briefout(i,energia(0))
         temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
         write (iout,*) "temp", temp
@@ -220,8 +226,9 @@ c              call intout
               endif
             endif
           endif
+C          write (iout,*) "Czy tu dochodze"
           potE(iii+1,iparm)=energia(0)
-          do k=1,21
+          do k=1,22
             enetb(k,iii+1,iparm)=energia(k)
           enddo
 #ifdef DEBUG