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Adam's update from okeanos
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
minimize_p.F
diff --git
a/source/unres/src-HCD-5D/minimize_p.F
b/source/unres/src-HCD-5D/minimize_p.F
index
377bc47
..
a56e4f8
100644
(file)
--- a/
source/unres/src-HCD-5D/minimize_p.F
+++ b/
source/unres/src-HCD-5D/minimize_p.F
@@
-566,6
+566,7
@@
c----------------------------------------------------------
#endif
double precision g(maxvar),f1
integer nvarx
#endif
double precision g(maxvar),f1
integer nvarx
+ double precision energia(0:n_ene)
#ifdef LBFGS
maxiter=maxmin
coordtype='CARTESIAN'
#ifdef LBFGS
maxiter=maxmin
coordtype='CARTESIAN'
@@
-635,6
+636,9
@@
c v(25)=4.0D0
enddo
nvarx=k
write (iout,*) "Variables set up nvarx",nvarx
enddo
nvarx=k
write (iout,*) "Variables set up nvarx",nvarx
+ write (iout,*) "Before energy minimization"
+ call etotal(energia(0))
+ call enerprint(energia(0))
#ifdef LBFGS
c
c From tinker
#ifdef LBFGS
c
c From tinker