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[unres.git]
/
source
/
wham
/
src
/
initialize_p.F
diff --git
a/source/wham/src/initialize_p.F
b/source/wham/src/initialize_p.F
index
3184e1f
..
8ca4c0b
100644
(file)
--- a/
source/wham/src/initialize_p.F
+++ b/
source/wham/src/initialize_p.F
@@
-56,6
+56,7
@@
C
ientout=19
ibond=28
isccor=29
ientout=19
ibond=28
isccor=29
+ ientin=38
C
C WHAM files
C
C
C WHAM files
C
@@
-580,6
+581,7
@@
c------------------------------------------------------------------------------
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
#ifdef MPI
include 'mpif.h'
#endif
#ifdef MPI
include 'mpif.h'
#endif
@@
-594,10
+596,10
@@
c include 'COMMON.SETUP'
& " lim_dih",lim_dih
#ifdef MPL
call int_bounds(lim_odl,link_start_homo,link_end_homo)
& " 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_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,
if (me.eq.king .or. .not. out1file)
& write (iout,*) 'Processor',fg_rank,' CG group',kolor,
& ' absolute rank',MyRank,
@@
-608,8
+610,8
@@
c include 'COMMON.SETUP'
#else
link_start_homo=1
link_end_homo=lim_odl
#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,
write (iout,*)
& ' lim_odl',lim_odl,' link_start=',link_start_homo,
& ' link_end',link_end_homo,' lim_dih',lim_dih,