X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fminimize_p.F;h=da97f6082579fdcf2d2c04d861a25c25252fcaf9;hp=c7922c70eaf31b34433407b39968af66c272e4ac;hb=83bfd1e75fe4d7f79f4ec4b52f17743cb16a1fb2;hpb=d6fb9a0cb408f60f9830d9496f48014aab90b716

diff --git a/source/unres/src_MD/minimize_p.F b/source/unres/src_MD/minimize_p.F
index c7922c7..da97f60 100644
--- a/source/unres/src_MD/minimize_p.F
+++ b/source/unres/src_MD/minimize_p.F
@@ -17,6 +17,7 @@
       include 'COMMON.VAR'
       include 'COMMON.GEO'
       include 'COMMON.MINIM'
+      include 'COMMON.CONTROL'
       common /srutu/ icall
       dimension iv(liv)                                               
       double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
@@ -83,6 +84,8 @@ c     call var_to_geom(nvar,x)
 c     call chainbuild
 c     call etotal(energia(0))
 c     etot = energia(0)
+c      icheckgrad=3
+c      call exec_checkgrad
       IF (mask_r) THEN
        call x2xx(x,xx,nvar_restr)
        call sumsl(nvar_restr,d,xx,func_restr,grad_restr,
@@ -91,6 +94,8 @@ c     etot = energia(0)
       ELSE
        call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum)      
       ENDIF
+c      icheckgrad=3
+c      call exec_checkgrad
       etot=v(10)                                                      
       iretcode=iv(1)
 cd    print *,'Exit SUMSL; return code:',iretcode,' energy:',etot
@@ -482,6 +487,9 @@ c     v(25)=4.0D0
         enddo
         endif
       enddo
+      print *,"check_ecart before sumsl"
+c      icheckgrad=2
+c      call exec_checkgrad
 
       call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)      
 
@@ -517,6 +525,9 @@ cd      enddo
       etot=v(10)                                                      
       iretcode=iv(1)
       nfun=iv(6)
+      print *,"check_ecart"
+c      icheckgrad=2
+c      call exec_checkgrad
       return  
       end