include 'COMMON.MINIM'
include 'COMMON.DERIV'
include 'COMMON.SPLITELE'
+ include 'COMMON.MD'
c Common blocks from the diagonalization routines
- COMMON /IOFILE/ IR,IW,IP,IJK,IPK,IDAF,NAV,IODA(400)
+ COMMON /IOFILE/ IR,IW,IPP,IJK,IPK,IDAF,NAV,IODA(400)
COMMON /MACHSW/ KDIAG,ICORFL,IXDR
logical mask_r
c real*8 text1 /'initial_i'/
#ifndef SPLITELE
nprint_ene=nprint_ene-1
#endif
+ usampl=.true.
return
end
c-------------------------------------------------------------------------
call int_bounds(nres-2,ithet_start,ithet_end)
ithet_start=ithet_start+2
ithet_end=ithet_end+2
+ write (iout,*) "ithet_start",ithet_start," ithet_end",ithet_end
call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
iturn3_start=iturn3_start+nnt
iphi_start=iturn3_start+2
include 'COMMON.CONTROL'
include 'COMMON.MD'
include 'COMMON.INTERACT'
- write(iout,*)"homology_partition: lim_odl=",lim_odl,
- & " lim_dih",lim_dih
+cd write(iout,*)"homology_partition: lim_odl=",lim_odl,
+cd & " lim_dih",lim_dih
#ifdef MPI
- write (iout,*) "MPI"
+ if (me.eq.king .or. .not. out1file) write (iout,*) "MPI"
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,
write (iout,*) "Not MPI"
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,