& "WHOMOLOGY","WDFAD","WDFAT","WDFAN","WDFAB"," "," "/
data nprint_ene /23/
data print_order /1,2,3,17,11,12,13,14,4,5,6,7,8,9,10,16,15,18,19,
- & 20,21,22,23,24,25/
+ & 20,21,22,23,24,25,0,0/
end
c---------------------------------------------------------------------------
subroutine init_int_table
nint_gr(i)=1
istart(i,1)=i+1
iend(i,1)=nct
- ind_scint=int_scint+nct-i
+ ind_scint=ind_scint+nct-i
#endif
endif
#ifdef MPL
& " lim_dih",lim_dih
#ifdef MPL
call int_bounds(lim_odl,link_start_homo,link_end_homo)
- call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
+ call int_bounds(lim_dih,idihconstr_start_homo,
& idihconstr_end_homo)
- idihconstr_start_homo=idihconstr_start_homo+nnt-1
- idihconstr_end_homo=idihconstr_end_homo+nnt-1
+ idihconstr_start_homo=idihconstr_start_homo+nnt-1+3
+ idihconstr_end_homo=idihconstr_end_homo+nnt-1+3
if (me.eq.king .or. .not. out1file)
& write (iout,*) 'Processor',fg_rank,' CG group',kolor,
& ' absolute rank',MyRank,
#else
link_start_homo=1
link_end_homo=lim_odl
- idihconstr_start_homo=nnt
- idihconstr_end_homo=lim_dih
+ idihconstr_start_homo=nnt+3
+ idihconstr_end_homo=lim_dih+nnt-1+3
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,