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working PBC
[unres4.git]
/
source
/
unres
/
unres.f90
diff --git
a/source/unres/unres.f90
b/source/unres/unres.f90
index
deb5713
..
619aa73
100644
(file)
--- a/
source/unres/unres.f90
+++ b/
source/unres/unres.f90
@@
-162,10
+162,11
@@
#ifdef MPI
include "mpif.h"
#endif
#ifdef MPI
include "mpif.h"
#endif
+ print *,'Start MD'
call alloc_MD_arrays
call alloc_MD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
call MD
return
end subroutine exec_MD
call MD
return
end subroutine exec_MD
@@
-189,9
+190,9
@@
call alloc_MD_arrays
call alloc_MREMD_arrays
call alloc_MD_arrays
call alloc_MREMD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling REMD"
if (remd_mlist) then
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling REMD"
if (remd_mlist) then