X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD%2Fcheckder_p.F;h=05ea860913b5434be2ac0270dddae86b0ab81e5d;hb=5b984996905504c1fdc0d3e94b036806f9126f7a;hp=4d0379efb92734d04a212d701722e6af1cd9d9be;hpb=ba3b4257f01c3857bbae7927ed7815ab7f5419d6;p=unres.git

diff --git a/source/unres/src_MD/checkder_p.F b/source/unres/src_MD/checkder_p.F
index 4d0379e..05ea860 100644
--- a/source/unres/src_MD/checkder_p.F
+++ b/source/unres/src_MD/checkder_p.F
@@ -284,8 +284,9 @@ C Check the gradient of the energy in Cartesian coordinates.
 c      call intcartderiv
 c      call checkintcartgrad
       call zerograd
-      aincr=1.0D-5
-      write(iout,*) 'Calling CHECK_ECARTINT.'
+c      aincr=1.0D-4
+      aincr=checkgrad_inc
+      write(iout,*) 'Calling CHECK_ECARTINT.',aincr
       nf=0
       icall=0
       call geom_to_var(nvar,x)
@@ -395,6 +396,7 @@ c          call int_from_cart1(.false.)
           if (.not.split_ene) then
             call etotal(energia1(0))
             etot1=energia1(0)
+c            write (iout,*) "i",i," etot",etot," etot1",etot1
           else
 !- split gradient
             call etotal_long(energia1(0))
@@ -441,6 +443,7 @@ c          write (iout,*)
           if (.not.split_ene) then
             call etotal(energia1(0))
             etot1=energia1(0)
+c            write (iout,*) "i",i," etot",etot," etot1",etot1
           else
 !- split gradient
             call etotal_long(energia1(0))
@@ -686,7 +689,7 @@ cd    write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
         call etotal(energia2(0))
         etot2=energia2(0)
         gg(i)=(etot2-etot1)/aincr
-        write (iout,*) i,etot1,etot2
+c        write (iout,*) i,etot1,etot2
         x(i)=xi
       enddo
       write (iout,'(/2a)')' Variable        Numerical       Analytical',