X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Funres.F;h=e50438ee2095971e1155cd3ff1d5a916846a9d61;hb=3e42b5f53e0ec03cd03009f3b857931ce7ee25c2;hp=b14c040d5ac0ea8683557bb3ce4ed283829a7d73;hpb=a7f4fb1b4bfdc26741358b5cf05d02524b8b6ba5;p=unres.git

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index b14c040..e50438e 100644
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -56,8 +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/)') 
      & text_mode_calc(modecalc)(:ilen(text_mode_calc(modecalc))),
@@ -221,7 +219,6 @@ c---------------------------------------------------------------------------
       time_ene=tcpu()-time00
 #endif
       write (iout,*) "Time for energy evaluation",time_ene
-      print *,"after etotal"
       etota = energy(0)
       etot =etota
       call enerprint(energy(0))
@@ -230,18 +227,14 @@ c---------------------------------------------------------------------------
       if (minim) then
 crc overlap test
         if (overlapsc) then 
-          print *, 'Calling OVERLAP_SC'
           call overlap_sc(fail)
         endif 
 
         if (searchsc) then 
           call sc_move(2,nres-1,10,1d10,nft_sc,etot)
-          print *,'SC_move',nft_sc,etot
-          write(iout,*) 'SC_move',nft_sc,etot
         endif 
 
         if (dccart) then
-          print *, 'Calling MINIM_DC'
 #ifdef MPI
           time1=MPI_WTIME()
 #else
@@ -254,7 +247,6 @@ crc overlap test
             call chainbuild
           endif
           call geom_to_var(nvar,varia)
-          print *,'Calling MINIMIZE.'
 #ifdef MPI
           time1=MPI_WTIME()
 #else
@@ -287,8 +279,15 @@ crc overlap test
         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
         call briefout(0,etot)
       endif
+      potE=etot
+#ifdef NOXDR
+       if (outx) call cartout(0.0d0)
+#else
+       if (outx) call cartoutx(0.0d0)
+#endif
       if (outpdb) call pdbout(etot,titel(:32),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
+      if (minim .and. iretcode.ne.4) call check_ecartint
       return
       end
 c---------------------------------------------------------------------------
@@ -325,6 +324,12 @@ c---------------------------------------------------------------------------
       call enerprint(energy(0))
       call intout
       call briefout(0,etot)
+      potE=etot
+#ifdef NOXDR
+      if (outx) call cartout(0.0d0)
+#else
+      if (outx) call cartoutx(0.0d0)
+#endif
       if (outpdb) call pdbout(etot,titel(:32),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
       if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)