update

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

diff --git a/source/unres/src_MD-M-SAXS-homology/unres.F b/source/unres/src_MD-M-SAXS-homology/unres.F
index b1478d7..5da3f8e 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/unres.F
+++ b/source/unres/src_MD-M-SAXS-homology/unres.F
@@ -57,10 +57,11 @@ c      call memmon_print_usage()
 C Read force field parameters and job setup data
       call readrtns
 C
-      write (iout,*) "After readrtns"
+c      write (iout,*) "After readrtns"
       call cartprint
+      call intout
       if (me.eq.king .or. .not. out1file) then
-       write (iout,'(2a/)') 
+       write (iout,'(/2a/)') 
      & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
      & ' calculation.' 
        if (minim) write (iout,'(a)') 
@@ -235,11 +236,11 @@ c         write (iout,*) i,energy_long(i),energy_short(i),energy(i)
        write (iout,*) "Printing long+short range energy"
        call enerprint(energy(0))
       endif
-      write(iout,*)"before etotal"
-      call flush(iout)
+c      write(iout,*)"before etotal"
+c      call flush(iout)
       call etotal(energy(0))
-      write(iout,*)"after etotal"
-      call flush(iout)
+c      write(iout,*)"after etotal"
+c      call flush(iout)
 #ifdef MPI
       time_ene=MPI_Wtime()-time00
 #else 
@@ -259,6 +260,7 @@ crc overlap test
         if (overlapsc) then 
           print *, 'Calling OVERLAP_SC'
           call overlap_sc(fail)
+          print *,"After overlap_sc"
         endif 
 
         if (searchsc) then 
@@ -278,7 +280,7 @@ crc overlap test
         else
           if (indpdb.ne.0) then 
             call bond_regular
-            call chainbuild
+            call chainbuild_extconf
           endif
           call geom_to_var(nvar,varia)
           print *,'Calling MINIMIZE.'