X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Funres.f90;h=12368afea108b761ce882aac5adb8c153de38910;hb=a5189f6bb38b0708d043a694919b39f8f4a820a6;hp=619aa73a893e596ec8682bed11fd09c127acb755;hpb=b75e68533dc131221f1af10f6b2b81d65c1acade;p=unres4.git

diff --git a/source/unres/unres.f90 b/source/unres/unres.f90
index 619aa73..12368af 100644
--- a/source/unres/unres.f90
+++ b/source/unres/unres.f90
@@ -164,9 +164,10 @@
 #endif
       print *,'Start MD'
       call alloc_MD_arrays
-!      if (me.eq.king .or. .not. out1file) &
-!         write (iout,*) "Calling chainbuild"
-!      call chainbuild
+      print *,'After MD alloc'
+      if (me.eq.king .or. .not. out1file) &
+         write (iout,*) "Calling chainbuild"
+      call chainbuild
       call MD
       return
       end subroutine exec_MD
@@ -194,7 +195,7 @@
 !         write (iout,*) "Calling chainbuild"
 !      call chainbuild
       if (me.eq.king .or. .not. out1file) &
-         write (iout,*) "Calling REMD"
+         write (iout,*) "Calling REMD",remd_mlist,nrep
       if (remd_mlist) then 
         call MREMD
       else
@@ -244,7 +245,7 @@
 
       integer :: j,k
       call alloc_compare_arrays
-      if (indpdb.eq.0) then 
+      if ((indpdb.eq.0).and.(.not.read_cart)) then 
       call chainbuild
       write(iout,*) 'Warning: Calling chainbuild'
       endif
@@ -346,13 +347,14 @@
           write (iout,'(a,i20)') '# of energy evaluations:',nfun+1
           write (iout,'(a,f16.3)')'# of energy evaluations/sec:',evals
       else
-        print *,'refstr=',refstr
+        print *,'refstr=',refstr,frac,frac_nn,co
         if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
+        print *,"after rms_nac_ncc"
         call briefout(0,etot)
       endif
       if (outpdb) call pdbout(etot,titel(:32),ipdb)
       if (outmol2) call mol2out(etot,titel(:32))
-!elwrite(iout,*) "after exec_eeval_or_minim"
+      write(iout,*) "after exec_eeval_or_minim"
       return
       end subroutine exec_eeval_or_minim
 !-----------------------------------------------------------------------------
@@ -516,7 +518,7 @@
             read (intin,'(i5)',end=1100,err=1100) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
-            write(iout,*) 'Warning: Calling chainbuild'
+            write(iout,*) 'Warning: Calling chainbuild1'
             call chainbuild
           endif
           write (iout,'(a,i7)') 'Conformation #',iconf
@@ -562,7 +564,7 @@
             read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
-            write(iout,*) 'Warning: Calling chainbuild'
+            write(iout,*) 'Warning: Calling chainbuild2'
             call chainbuild
           endif
           write (iout,'(a,i7)') 'Conformation #',iconf
@@ -598,7 +600,7 @@
 !         print *,'result received from worker ',man,' sending now'
 
           call var_to_geom(nvar,varia)
-          write(iout,*) 'Warning: Calling chainbuild'
+          write(iout,*) 'Warning: Calling chainbuild3'
           call chainbuild
           call etotal(energy_)
           iconf=ind(2)
@@ -634,7 +636,7 @@
             read (intin,'(i5)',end=1101,err=1101) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
-            write(iout,*) 'Warning: Calling chainbuild'
+            write(iout,*) 'Warning: Calling chainbuild4'
             call chainbuild
           endif
           n=n+1
@@ -670,7 +672,7 @@
                      CG_COMM,muster,ierr)
 
         call var_to_geom(nvar,varia)
-        write(iout,*) 'Warning: Calling chainbuild'
+        write(iout,*) 'Warning: Calling chainbuild5'
         call chainbuild
         call etotal(energy_)
         iconf=ind(2)
@@ -732,7 +734,7 @@
             read (intin,'(i5)',end=11,err=11) iconf
             call read_angles(intin,*11)
             call geom_to_var(nvar,varia)
-            write(iout,*) 'Warning: Calling chainbuild'
+            write(iout,*) 'Warning: Calling chainbuild5'
             call chainbuild
           endif
         write (iout,'(a,i7)') 'Conformation #',iconf