changes in wham and unres

[unres4.git] / source / unres / unres.f90

diff --git a/source/unres/unres.f90 b/source/unres/unres.f90
index deb5713..3fad3c4 100644 (file)
--- a/source/unres/unres.f90
+++ b/source/unres/unres.f90
@@ -162,10 +162,12 @@
 #ifdef MPI
       include "mpif.h"
 #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
@@ -189,9 +191,9 @@
       call alloc_MD_arrays
       call alloc_MREMD_arrays
 
-      if (me.eq.king .or. .not. out1file) &
-         write (iout,*) "Calling chainbuild"
-      call chainbuild
+!     if (me.eq.king .or. .not. out1file) &
+!         write (iout,*) "Calling chainbuild"
+!      call chainbuild
       if (me.eq.king .or. .not. out1file) &
          write (iout,*) "Calling REMD"
       if (remd_mlist) then 
@@ -243,7 +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
@@ -345,13 +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
 !-----------------------------------------------------------------------------
@@ -515,7 +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
@@ -561,7 +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
@@ -597,7 +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)
@@ -633,7 +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
@@ -669,7 +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)
@@ -731,7 +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