X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fcheckder_p.F;h=7cf3ed620643c5dd7c5c8b6c54733b17a5ee6dc8;hb=eb6e46ec2d6ad6de0bdfff0d23b5d3deadd50ed1;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..7cf3ed6 100644 --- a/source/unres/src_MD/checkder_p.F +++ b/source/unres/src_MD/checkder_p.F @@ -395,6 +395,7 @@ 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 +442,7 @@ 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 +688,7 @@ 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',