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By Adam
[unres.git]
/
source
/
unres
/
src_MD
/
minimize_p.F
diff --git
a/source/unres/src_MD/minimize_p.F
b/source/unres/src_MD/minimize_p.F
index
902dde2
..
da97f60
100644
(file)
--- a/
source/unres/src_MD/minimize_p.F
+++ b/
source/unres/src_MD/minimize_p.F
@@
-17,6
+17,7
@@
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.MINIM'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.MINIM'
+ include 'COMMON.CONTROL'
common /srutu/ icall
dimension iv(liv)
double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
common /srutu/ icall
dimension iv(liv)
double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
@@
-24,7
+25,7
@@
external func,gradient,fdum
external func_restr,grad_restr
logical not_done,change,reduce
external func,gradient,fdum
external func_restr,grad_restr
logical not_done,change,reduce
- common /przechowalnia/ v
+c common /przechowalnia/ v
icall = 1
icall = 1
@@
-44,14
+45,14
@@
c DO WHILE (NOT_DONE)
* controls output
iv(19)=2
* selects output unit
* controls output
iv(19)=2
* selects output unit
-c iv(21)=iout
iv(21)=0
iv(21)=0
+ if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout
* 1 means to print out result
* 1 means to print out result
- iv(22)=0
+ iv(22)=print_min_res
* 1 means to print out summary stats
* 1 means to print out summary stats
- iv(23)=0
+ iv(23)=print_min_stat
* 1 means to print initial x and d
* 1 means to print initial x and d
- iv(24)=0
+ iv(24)=print_min_ini
* min val for v(radfac) default is 0.1
v(24)=0.1D0
* max val for v(radfac) default is 4.0
* min val for v(radfac) default is 0.1
v(24)=0.1D0
* max val for v(radfac) default is 4.0
@@
-83,6
+84,8
@@
c call var_to_geom(nvar,x)
c call chainbuild
c call etotal(energia(0))
c etot = energia(0)
c call chainbuild
c call etotal(energia(0))
c etot = energia(0)
+c icheckgrad=3
+c call exec_checkgrad
IF (mask_r) THEN
call x2xx(x,xx,nvar_restr)
call sumsl(nvar_restr,d,xx,func_restr,grad_restr,
IF (mask_r) THEN
call x2xx(x,xx,nvar_restr)
call sumsl(nvar_restr,d,xx,func_restr,grad_restr,
@@
-91,6
+94,8
@@
c etot = energia(0)
ELSE
call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum)
ENDIF
ELSE
call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum)
ENDIF
+c icheckgrad=3
+c call exec_checkgrad
etot=v(10)
iretcode=iv(1)
cd print *,'Exit SUMSL; return code:',iretcode,' energy:',etot
etot=v(10)
iretcode=iv(1)
cd print *,'Exit SUMSL; return code:',iretcode,' energy:',etot
@@
-416,7
+421,7
@@
c----------------------------------------------------------
include 'COMMON.CHAIN'
dimension iv(liv)
double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
include 'COMMON.CHAIN'
dimension iv(liv)
double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
- common /przechowalnia/ v
+c common /przechowalnia/ v
double precision energia(0:n_ene)
external func_dc,grad_dc,fdum
double precision energia(0:n_ene)
external func_dc,grad_dc,fdum
@@
-435,14
+440,14
@@
c----------------------------------------------------------
* controls output
iv(19)=2
* selects output unit
* controls output
iv(19)=2
* selects output unit
-c iv(21)=iout
- iv(21)=0
+ iv(21)=0
+ if (print_min_ini+print_min_stat+print_min_res.gt.0) iv(21)=iout
* 1 means to print out result
* 1 means to print out result
- iv(22)=0
+ iv(22)=print_min_res
* 1 means to print out summary stats
* 1 means to print out summary stats
- iv(23)=0
+ iv(23)=print_min_stat
* 1 means to print initial x and d
* 1 means to print initial x and d
- iv(24)=0
+ iv(24)=print_min_ini
* min val for v(radfac) default is 0.1
v(24)=0.1D0
* max val for v(radfac) default is 4.0
* min val for v(radfac) default is 0.1
v(24)=0.1D0
* max val for v(radfac) default is 4.0
@@
-482,6
+487,9
@@
c v(25)=4.0D0
enddo
endif
enddo
enddo
endif
enddo
+ print *,"check_ecart before sumsl"
+c icheckgrad=2
+c call exec_checkgrad
call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)
call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)
@@
-517,6
+525,9
@@
cd enddo
etot=v(10)
iretcode=iv(1)
nfun=iv(6)
etot=v(10)
iretcode=iv(1)
nfun=iv(6)
+ print *,"check_ecart"
+c icheckgrad=2
+c call exec_checkgrad
return
end
return
end