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Adam's unres update
[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
..
0b16d55
100644
(file)
--- a/
source/unres/src-HCD-5D/minimize_p.F
+++ b/
source/unres/src-HCD-5D/minimize_p.F
@@
-197,11
+197,11
@@
c----------------------------------------------------------------------------
#endif
include 'COMMON.TIME1'
double precision z(maxres6),d_a_tmp(maxres6)
#endif
include 'COMMON.TIME1'
double precision z(maxres6),d_a_tmp(maxres6)
- double precision edum(0:n_ene),time_order(0:10)
- double precision Gcopy(maxres2,maxres2)
- common /przechowalnia/ Gcopy
+ double precision edum(0:n_ene),time_order(0:11)
+c double precision Gcopy(maxres2,maxres2)
+c common /przechowalnia/ Gcopy
integer icall /0/
integer icall /0/
- integer i,j,iorder
+ integer i,j,iorder,ioverlap(maxres),ioverlap_last
C Workers wait for variables and NF, and NFL from the boss
iorder=0
do while (iorder.ge.0)
C Workers wait for variables and NF, and NFL from the boss
iorder=0
do while (iorder.ge.0)
@@
-301,6
+301,8
@@
c call MATOUT2(my_ng_count,dimen3,maxres2,maxers2,ginv_block)
#endif
else if (iorder.eq.10) then
call setup_fricmat
#endif
else if (iorder.eq.10) then
call setup_fricmat
+ else if (iorder.eq.11) then
+ call overlap_sc_list(ioverlap,ioverlap_last,.false.)
endif
enddo
write (*,*) 'Processor',fg_rank,' CG group',kolor,
endif
enddo
write (*,*) 'Processor',fg_rank,' CG group',kolor,
@@
-566,6
+568,7
@@
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'
@@
-634,7
+637,9
@@
c v(25)=4.0D0
endif
enddo
nvarx=k
endif
enddo
nvarx=k
- write (iout,*) "Variables set up nvarx",nvarx
+ call chainbuild_cart
+ call etotal(energia(0))
+ call enerprint(energia(0))
#ifdef LBFGS
c
c From tinker
#ifdef LBFGS
c
c From tinker