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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
3713a37
..
2946b66
100644
(file)
--- a/
source/unres/unres.F90
+++ b/
source/unres/unres.F90
@@
-77,6
+77,8
@@
! Read force field parameters and job setup data
call readrtns
call flush(iout)
! Read force field parameters and job setup data
call readrtns
call flush(iout)
+ write (iout,*) "After readrtns"
+ call cartprint
!
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)') &
!
if (me.eq.king .or. .not. out1file) then
write (iout,'(2a/)') &
@@
-124,6
+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
@@
-153,9
+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'
@@
-164,10
+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
@@
-180,6
+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'
@@
-190,7
+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
@@
-816,6
+826,7
@@
call cartprint
call intout
icall=1
call cartprint
call intout
icall=1
+ write (iout,*) "before etotal"
call etotal(energy_(0))
etot = energy_(0)
call enerprint(energy_(0))
call etotal(energy_(0))
etot = energy_(0)
call enerprint(energy_(0))