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correction for gfortran
[unres4.git]
/
source
/
unres
/
unres.f90
diff --git
a/source/unres/unres.f90
b/source/unres/unres.f90
index
e84e1d0
..
3713a37
100644
(file)
--- a/
source/unres/unres.f90
+++ b/
source/unres/unres.f90
@@
-164,9
+164,10
@@
#endif
print *,'Start MD'
call alloc_MD_arrays
#endif
print *,'Start MD'
call alloc_MD_arrays
-! if (me.eq.king .or. .not. out1file) &
-! write (iout,*) "Calling chainbuild"
-! call chainbuild
+ print *,'After MD alloc'
+ if (me.eq.king .or. .not. out1file) &
+ write (iout,*) "Calling chainbuild"
+ call chainbuild
call MD
return
end subroutine exec_MD
call MD
return
end subroutine exec_MD
@@
-194,7
+195,7
@@
! write (iout,*) "Calling chainbuild"
! call chainbuild
if (me.eq.king .or. .not. out1file) &
! write (iout,*) "Calling chainbuild"
! call chainbuild
if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling REMD"
+ write (iout,*) "Calling REMD",remd_mlist,nrep
if (remd_mlist) then
call MREMD
else
if (remd_mlist) then
call MREMD
else
@@
-244,7
+245,7
@@
integer :: j,k
call alloc_compare_arrays
integer :: j,k
call alloc_compare_arrays
- if (indpdb.eq.0) then
+ if ((indpdb.eq.0).and.(.not.read_cart)) then
call chainbuild
write(iout,*) 'Warning: Calling chainbuild'
endif
call chainbuild
write(iout,*) 'Warning: Calling chainbuild'
endif
@@
-333,8
+334,8
@@
#endif
print *,'# eval/s',evals
print *,'refstr=',refstr
#endif
print *,'# eval/s',evals
print *,'refstr=',refstr
- call hairpin(.true.,nharp,iharp)
- call secondary2(.true.)
+! call hairpin(.true.,nharp,iharp)
+! call secondary2(.true.)
call etotal(energy_)
etot = energy_(0)
call enerprint(energy_)
call etotal(energy_)
etot = energy_(0)
call enerprint(energy_)
@@
-517,7
+518,7
@@
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
read (intin,'(i5)',end=1100,err=1100) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
- write(iout,*) 'Warning: Calling chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild1'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
@@
-563,7
+564,7
@@
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
- write(iout,*) 'Warning: Calling chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild2'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
@@
-599,7
+600,7
@@
! print *,'result received from worker ',man,' sending now'
call var_to_geom(nvar,varia)
! print *,'result received from worker ',man,' sending now'
call var_to_geom(nvar,varia)
- write(iout,*) 'Warning: Calling chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild3'
call chainbuild
call etotal(energy_)
iconf=ind(2)
call chainbuild
call etotal(energy_)
iconf=ind(2)
@@
-635,7
+636,7
@@
read (intin,'(i5)',end=1101,err=1101) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
read (intin,'(i5)',end=1101,err=1101) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
- write(iout,*) 'Warning: Calling chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild4'
call chainbuild
endif
n=n+1
call chainbuild
endif
n=n+1
@@
-671,7
+672,7
@@
CG_COMM,muster,ierr)
call var_to_geom(nvar,varia)
CG_COMM,muster,ierr)
call var_to_geom(nvar,varia)
- write(iout,*) 'Warning: Calling chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild5'
call chainbuild
call etotal(energy_)
iconf=ind(2)
call chainbuild
call etotal(energy_)
iconf=ind(2)
@@
-733,7
+734,7
@@
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
read (intin,'(i5)',end=11,err=11) iconf
call read_angles(intin,*11)
call geom_to_var(nvar,varia)
- write(iout,*) 'Warning: Calling chainbuild'
+ write(iout,*) 'Warning: Calling chainbuild5'
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
call chainbuild
endif
write (iout,'(a,i7)') 'Conformation #',iconf
@@
-822,8
+823,10
@@
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
+ call check_ecartint
return
20 call check_cartgrad
return
20 call check_cartgrad
+ call check_cartgrad
return
30 call check_eint
return
return
30 call check_eint
return