X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Funres.f90;h=3713a370b9663a6ec454161703a79fef492e80f6;hb=fe0a8e52832b7703fb74f8b6909871fc17047a02;hp=e84e1d0fef2432a2cd8914aa3055c5d929a637cb;hpb=340832b9074a6903554ccfcf3cac2abf65e09d3a;p=unres4.git

diff --git a/source/unres/unres.f90 b/source/unres/unres.f90
index e84e1d0..3713a37 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
@@ -333,8 +334,8 @@
 #endif
         print *,'# eval/s',evals
         print *,'refstr=',refstr
-        call hairpin(.true.,nharp,iharp)
-        call secondary2(.true.)
+!        call hairpin(.true.,nharp,iharp)
+!        call secondary2(.true.)
         call etotal(energy_)
         etot = energy_(0)
         call enerprint(energy_)
@@ -517,7 +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
@@ -563,7 +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
@@ -599,7 +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)
@@ -635,7 +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
@@ -671,7 +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)
@@ -733,7 +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
@@ -822,8 +823,10 @@
       print *,'icheckgrad=',icheckgrad
       goto (10,20,30) icheckgrad
   10  call check_ecartint
+      call check_ecartint
       return
   20  call check_cartgrad
+      call check_cartgrad
       return
   30  call check_eint
       return