#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
! 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
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
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
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
! 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)
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
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)
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