X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Funres.F;h=fab67a1d421edabb4c5911d9792561ac6d1d7e27;hb=589a8f3e38b7ce802f8577e862e54849030a5556;hp=b3fe05526a23ff82d9a8e59ddc5e039ada214cb8;hpb=b7c78cdc5ca02a926f9771a0e2541c8152d59d61;p=unres.git

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index b3fe055..fab67a1 100644
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -258,6 +258,7 @@ crc overlap test
           time1=tcpu()
 #endif
           call minim_dc(etot,iretcode,nfun)
+          if(iretcode.eq.8) call check_ecartint
         else
           if (indpdb.ne.0) then 
             call bond_regular
@@ -407,7 +408,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       double precision varia(maxvar)
       dimension ind(6)
-      double precision energy(0:max_ene)
+      double precision energy(0:n_ene)
       logical eof
       eof=.false.
 #ifdef MPI
@@ -702,7 +703,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.MD'
       include 'COMMON.SBRIDGE'
       common /srutu/ icall
-      double precision energy(0:max_ene)
+      double precision energy(0:n_ene)
 c      do i=2,nres
 c        vbld(i)=vbld(i)+ran_number(-0.1d0,0.1d0)
 c        if (itype(i).ne.10) 
@@ -739,6 +740,8 @@ c      enddo
       print *,'icheckgrad=',icheckgrad
       goto (10,20,30) icheckgrad
   10  call check_ecartint
+      write(iout,*) "kupadupa"
+      call check_ecartint
       return
   20  call check_cartgrad
       return
@@ -773,7 +776,7 @@ c---------------------------------------------------------------------------
       include 'DIMENSIONS'
       include 'COMMON.IOUNITS'
       include 'COMMON.CONTROL'
-      double precision energy(0:max_ene)
+      double precision energy(0:n_ene)
       call chainbuild
       call etotal(energy(0))
       call enerprint(energy(0))