energy_dec for esccor and some other debug printout

[unres.git] / source / unres / src_MD-M / unres.F

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index b1ddb28..2df2658 100644 (file)
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -56,7 +56,6 @@ c      call memmon_print_usage()
       if (me.eq.king) call cinfo
 C Read force field parameters and job setup data
       call readrtns
-      call flush(iout)
 C
       if (me.eq.king .or. .not. out1file) then
        write (iout,'(2a/)') 
@@ -137,9 +136,15 @@ c--------------------------------------------------------------------------
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
       include 'COMMON.IOUNITS'
-      if (me.eq.king .or. .not. out1file)
-     &   write (iout,*) "Calling chainbuild"
+c      if (me.eq.king .or. .not. out1file) then
+c        write (iout,*) "Calling chainbuild"
+c        call flush(iout)
+c      endif
       call chainbuild
+c      if (me.eq.king .or. .not. out1file) then
+c        write (iout,*) "Calling MD"
+c        call flush(iout)
+c      endif
       call MD
       return
       end
@@ -253,6 +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
@@ -734,6 +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