X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenecalc1.F;h=4b9414d893443c9a75288694bdbb1d355bbe33fa;hb=a09fdb5f3686a0c1242c8dd3b6dfadf0d3678aaf;hp=459f395933879c0b0b14af65a823a4194c66d9f0;hpb=ffdab8e1a4782a031ac72eef5416fd12a1dd3722;p=unres.git

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index 459f395..4b9414d 100644
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -153,6 +153,7 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
      &      wtor_d,wsccor,wbond
 #endif
         call etotal(energia(0),fT)
+#define DEBUG
 #ifdef DEBUG
         write (iout,*) "Conformation",i
         call enerprint(energia(0),fT)
@@ -160,6 +161,7 @@ c        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
 c        write (iout,*) "ftors",ftors
 c        call intout
 #endif
+#undef DEBUG
         if (energia(0).ge.1.0d20) then
           write (iout,*) "NaNs detected in some of the energy",
      &     " components for conformation",ii+1
@@ -212,7 +214,6 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
           do k=1,21
             enetb(k,iii+1,iparm)=energia(k)
           enddo
-#define DEBUG
 #ifdef DEBUG
           write (iout,'(2i5,f10.1,3e15.5)') i,iii,
      &     1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
@@ -236,7 +237,6 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
         call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
         close(ipdb)
 #endif
-#undef DEBUG
         endif
 
         enddo ! iparm