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=053eec6ee1dacbd2eeffa4142d752ce3fb9a5c6f;hpb=5e13bfdf2c98103be8166d5d2bbf9269c40e63a4;p=unres.git

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index 053eec6..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.)
@@ -397,7 +402,7 @@ 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
@@ -408,14 +413,14 @@ c---------------------------------------------------------------------------
 
       close (intin)
       open(intin,file=intinname,status='old')
-      write (istat,'(a5,20a12)')"#    ",
+      write (istat,'(a5,30a12)')"#    ",
      &  (wname(print_order(i)),i=1,nprint_ene)
       if (refstr) then
-        write (istat,'(a5,20a12)')"#    ",
+        write (istat,'(a5,30a12)')"#    ",
      &   (ename(print_order(i)),i=1,nprint_ene),
-     &   "ETOT total","RMSD","nat.contact","nnt.contact"        
+     &   "ETOT total","RMSD","nat.contact","nnt.contact","cont.order"
       else
-        write (istat,'(a5,20a12)')"#    ",
+        write (istat,'(a5,30a12)')"#    ",
      &    (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
       endif
 
@@ -443,12 +448,12 @@ c Broadcast the order to compute internal coordinates to the slaves.
           etot=energy(0)
           if (refstr) then 
             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-            write (istat,'(i5,20(f12.3))') iconf,
+            write (istat,'(i5,30(f12.3))') iconf,
      &      (energy(print_order(i)),i=1,nprint_ene),etot,
      &       rms,frac,frac_nn,co
 cjlee end
           else
-            write (istat,'(i5,16(f12.3))') iconf,
+            write (istat,'(i5,30(f12.3))') iconf,
      &     (energy(print_order(i)),i=1,nprint_ene),etot
           endif
         enddo
@@ -481,8 +486,9 @@ c Broadcast the order to compute internal coordinates to the slaves.
             call geom_to_var(nvar,varia)
             call chainbuild
           endif
-          write (iout,'(a,i7)') 'Conformation #',iconf
+
           n=n+1
+          write (iout,*) 'Conformation #',iconf,' read'
          imm=imm+1
          ind(1)=1
          ind(2)=n
@@ -519,7 +525,8 @@ c         print *,'result received from worker ',man,' sending now'
           iconf=ind(2)
           write (iout,*)
           write (iout,*)
-          write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+          write (iout,*) 'Conformation #',iconf," sumsl return code ",
+     &                      ind(5)
 
           etot=energy(0)
           call enerprint(energy(0))
@@ -527,17 +534,17 @@ c         print *,'result received from worker ',man,' sending now'
 c          if (minim) call briefout(it,etot)
           if (refstr) then 
             call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-            write (istat,'(i5,19(f12.3))') iconf,
+            write (istat,'(i5,30(f12.3))') iconf,
      &     (energy(print_order(i)),i=1,nprint_ene),etot,
      &     rms,frac,frac_nn,co
           else
-            write (istat,'(i5,15(f12.3))') iconf,
+            write (istat,'(i5,30(f12.3))') iconf,
      &     (energy(print_order(i)),i=1,nprint_ene),etot
           endif
 
           imm=imm-1
           if (read_cart) then
-            read (intin,'(e15.10,e15.5)',end=1101,err=1101) time,ene
+            read (intin,'(e15.10,e15.5)',end=11,err=11) time,ene
             call read_x(intin,*11)
 #ifdef MPI
 c Broadcast the order to compute internal coordinates to the slaves.
@@ -546,12 +553,13 @@ c Broadcast the order to compute internal coordinates to the slaves.
 #endif
             call int_from_cart1(.false.)
           else
-            read (intin,'(i5)',end=1101,err=1101) iconf
+            read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
             call chainbuild
           endif
           n=n+1
+          write (iout,*) 'Conformation #',iconf,' read'
           imm=imm+1
           ind(1)=1
           ind(2)=n
@@ -589,18 +597,19 @@ c Broadcast the order to compute internal coordinates to the slaves.
         iconf=ind(2)
         write (iout,*)
         write (iout,*)
-        write (iout,'(a,2i7)') 'Conformation #',iconf,ind(5)
+        write (iout,*) 'Conformation #',iconf," sumsl return code ",
+     &                  ind(5)
 
         etot=energy(0)
         call enerprint(energy(0))
         call briefout(it,etot)
         if (refstr) then 
           call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
-          write (istat,'(i5,19(f12.3))') iconf,
+          write (istat,'(i5,30(f12.3))') iconf,
      &   (energy(print_order(i)),i=1,nprint_ene),etot,
      &   rms,frac,frac_nn,co
         else
-          write (istat,'(i5,15(f12.3))') iconf,
+          write (istat,'(i5,30(f12.3))') iconf,
      &    (energy(print_order(i)),i=1,nprint_ene),etot
         endif
         nmin=nmin+1