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Adding MARTINI
[unres4.git]
/
source
/
unres
/
unres.F90
diff --git
a/source/unres/unres.F90
b/source/unres/unres.F90
index
4a8e7a6
..
2946b66
100644
(file)
--- a/
source/unres/unres.F90
+++ b/
source/unres/unres.F90
@@
-126,6
+126,7
@@
call exec_softreg
else if (modecalc.eq.12) then
call exec_MD
call exec_softreg
else if (modecalc.eq.12) then
call exec_MD
+ call exec_checkgrad
else if (modecalc.eq.14) then
call exec_MREMD
else
else if (modecalc.eq.14) then
call exec_MREMD
else
@@
-155,9
+156,10
@@
subroutine exec_MD
use MPI_data !include 'COMMON.SETUP'
use control_data !include 'COMMON.CONTROL'
subroutine exec_MD
use MPI_data !include 'COMMON.SETUP'
use control_data !include 'COMMON.CONTROL'
- use geometry, only:chainbuild
+ use geometry, only:chainbuild,chainbuild_cart
use MDyn
use io_units !include 'COMMON.IOUNITS'
use MDyn
use io_units !include 'COMMON.IOUNITS'
+ use compare, only:alloc_compare_arrays
! use io_common
implicit none
! include 'DIMENSIONS'
! use io_common
implicit none
! include 'DIMENSIONS'
@@
-166,10
+168,15
@@
#endif
print *,'Start MD'
call alloc_MD_arrays
#endif
print *,'Start MD'
call alloc_MD_arrays
+ call alloc_compare_arrays
print *,'After MD alloc'
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling chainbuild"
print *,'After MD alloc'
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling chainbuild"
+ if (extconf) then
call chainbuild
call chainbuild
+ else
+ call chainbuild_cart
+ endif
call MD
return
end subroutine exec_MD
call MD
return
end subroutine exec_MD
@@
-182,6
+189,7
@@
use REMD_data !include 'COMMON.REMD'
use geometry, only:chainbuild
use MREMDyn
use REMD_data !include 'COMMON.REMD'
use geometry, only:chainbuild
use MREMDyn
+ use compare, only:alloc_compare_arrays
implicit none
! include 'DIMENSIONS'
implicit none
! include 'DIMENSIONS'
@@
-192,7
+200,7
@@
integer :: i
call alloc_MD_arrays
call alloc_MREMD_arrays
integer :: i
call alloc_MD_arrays
call alloc_MREMD_arrays
-
+ call alloc_compare_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