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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
! else
! not_done=.false.
! endif
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
!el---------------------
call chainbuild
!el---------------------
@@
-3363,6
+3364,7
@@
endif
#endif
call var_to_geom_restr(n,x)
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.
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
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)
call chainbuild
!d write (iout,*) 'ETOTAL called from FUNC'
call etotal(energia)
@@
-4392,7
+4395,7
@@
cur_omeg(i)=omeg(i)
endif
enddo
cur_omeg(i)=omeg(i)
endif
enddo
-
+ write(iout,*) 'Warning calling chainbuild'
call chainbuild
call egb1(evdw)
call esc(escloc)
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)
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)
call chainbuild
call etotal(energy_)
etot=energy_(0)
@@
-4722,6
+4725,7
@@
call var_to_geom_restr(n,x)
call zerograd
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)
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)
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.
call chainbuild
!
! Evaluate the derivatives of virtual bond lengths and SC vectors in variables.