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unres src_MD-M from branch Multichain
[unres.git]
/
source
/
unres
/
src_MD
/
initialize_p.F
diff --git
a/source/unres/src_MD/initialize_p.F
b/source/unres/src_MD/initialize_p.F
index
d02ebd1
..
369e6bc
100644
(file)
--- a/
source/unres/src_MD/initialize_p.F
+++ b/
source/unres/src_MD/initialize_p.F
@@
-37,8
+37,9
@@
cMS$ATTRIBUTES C :: proc_proc
include 'COMMON.MINIM'
include 'COMMON.DERIV'
include 'COMMON.SPLITELE'
include 'COMMON.MINIM'
include 'COMMON.DERIV'
include 'COMMON.SPLITELE'
+ include 'COMMON.MD'
c Common blocks from the diagonalization routines
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'/
COMMON /MACHSW/ KDIAG,ICORFL,IXDR
logical mask_r
c real*8 text1 /'initial_i'/
@@
-245,6
+246,7
@@
C
#ifndef SPLITELE
nprint_ene=nprint_ene-1
#endif
#ifndef SPLITELE
nprint_ene=nprint_ene-1
#endif
+ usampl=.true.
return
end
c-------------------------------------------------------------------------
return
end
c-------------------------------------------------------------------------
@@
-560,6
+562,7
@@
C Partition local interactions
call int_bounds(nres-2,ithet_start,ithet_end)
ithet_start=ithet_start+2
ithet_end=ithet_end+2
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
call int_bounds(nct-nnt-2,iturn3_start,iturn3_end)
iturn3_start=iturn3_start+nnt
iphi_start=iturn3_start+2
@@
-1407,10
+1410,10
@@
c------------------------------------------------------------------------------
include 'COMMON.CONTROL'
include 'COMMON.MD'
include 'COMMON.INTERACT'
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
#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,
& idihconstr_end_homo)
call int_bounds(lim_odl,link_start_homo,link_end_homo)
call int_bounds(lim_dih-nnt+1,idihconstr_start_homo,
& idihconstr_end_homo)