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Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
[unres4.git]
/
source
/
wham
/
wham.F90
diff --git
a/source/wham/wham.F90
b/source/wham/wham.F90
index
def4ee1
..
78304d8
100644
(file)
--- a/
source/wham/wham.F90
+++ b/
source/wham/wham.F90
@@
-15,7
+15,7
@@
use mpi_data
! use mpi_
#endif
use mpi_data
! use mpi_
#endif
- use control, only:initialize
+ use control, only:initialize,hpb_partition
!el use io_config, only:parmread
!
#ifndef ISNAN
!el use io_config, only:parmread
!
#ifndef ISNAN
@@
-54,9
+54,6
@@
!#define WHAM_RUN
! call alloc_wham_arrays
!write(iout,*) "after alloc wham"
!#define WHAM_RUN
! call alloc_wham_arrays
!write(iout,*) "after alloc wham"
- write (*,"(A,/,A,/,A,/,A)") "Last Christmas", &
- "I gave you my heart","But the very next day", &
- "You gave it away"
#ifdef MPI
call MPI_Init( IERROR )
call MPI_Comm_rank( MPI_COMM_WORLD, me, IERROR )
#ifdef MPI
call MPI_Init( IERROR )
call MPI_Comm_rank( MPI_COMM_WORLD, me, IERROR )
@@
-132,7
+129,10
@@
!write(iout,*)"before proc_cont, define frag"
call proc_cont
call fragment_list
!write(iout,*)"before proc_cont, define frag"
call proc_cont
call fragment_list
- if (constr_dist.gt.0) call read_dist_constr
+ endif
+ if (constr_dist.gt.0) then
+ call read_dist_constr
+ call hpb_partition
endif
write (iout,*) "Begin read_database"
call flush(iout)
endif
write (iout,*) "Begin read_database"
call flush(iout)