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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
c7922c7
..
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)
@@
-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
@@
-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