changes for ees working (no split mode)

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

diff --git a/source/unres/minim.f90 b/source/unres/minim.f90
index 4305640..d556363 100644 (file)
--- a/source/unres/minim.f90
+++ b/source/unres/minim.f90
@@ -3295,6 +3295,7 @@
 !     else
 !       not_done=.false.
 !     endif
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
 
 !el---------------------
@@ -3363,6 +3364,7 @@
       endif
 #endif
       call var_to_geom_restr(n,x)
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild 
 !
 ! Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
@@ -3502,6 +3504,7 @@
       icg=mod(nf,2)+1
       call var_to_geom_restr(n,x)
       call zerograd
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
 !d    write (iout,*) 'ETOTAL called from FUNC'
       call etotal(energia)
@@ -4392,7 +4395,7 @@
           cur_omeg(i)=omeg(i)
         endif
       enddo
-
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
       call egb1(evdw)
       call esc(escloc)
@@ -4567,7 +4570,7 @@
       wang=orig_w(11)
       wtor=orig_w(13)
       wtor_d=orig_w(14)
-
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
       call etotal(energy_)
       etot=energy_(0)
@@ -4722,6 +4725,7 @@
 
       call var_to_geom_restr(n,x)
       call zerograd
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
 !d    write (iout,*) 'ETOTAL called from FUNC'
       call egb1(evdw)
@@ -4768,6 +4772,7 @@
       if (nf.eq.0) return
       goto 40
    30 call var_to_geom_restr(n,x)
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild 
 !
 ! Evaluate the derivatives of virtual bond lengths and SC vectors in variables.