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debugging 5Dia
[unres4.git]
/
source
/
unres
/
minim.f90
diff --git
a/source/unres/minim.f90
b/source/unres/minim.f90
index
ba2edc6
..
a096a62
100644
(file)
--- a/
source/unres/minim.f90
+++ b/
source/unres/minim.f90
@@
-3664,9
+3664,9
@@
enddo
endif
enddo
enddo
endif
enddo
- call check_ecartint
+! call check_ecartint
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)
- call check_ecartint
+! call check_ecartint
k=0
do i=1,nres-1
do j=1,3
k=0
do i=1,nres-1
do j=1,3
@@
-4993,7
+4993,7
@@
eps3der=evdwij*eps2rt
evdwij=evdwij*eps2rt*eps3rt
evdw=evdw+evdwij
eps3der=evdwij*eps2rt
evdwij=evdwij*eps2rt*eps3rt
evdw=evdw+evdwij
- if (wliptran.gt.0.0) print *,"WARNING eps_aq used!"
+! if (wliptran.gt.0.0) print *,"WARNING eps_aq used!"
if (lprn) then
sigm=dabs(aa_aq(itypi,itypj)/bb_aq(itypi,itypj))**(1.0D0/6.0D0)
epsi=bb_aq(itypi,itypj)**2/aa_aq(itypi,itypj)
if (lprn) then
sigm=dabs(aa_aq(itypi,itypj)/bb_aq(itypi,itypj))**(1.0D0/6.0D0)
epsi=bb_aq(itypi,itypj)**2/aa_aq(itypi,itypj)