20 |
|
|
21 |
|
logical, save :: simulation_setup_complete = .false. |
22 |
|
|
23 |
< |
integer, public, save :: natoms |
23 |
> |
integer, public, save :: nLocal, nGlobal |
24 |
|
integer, public, save :: nExcludes_Global = 0 |
25 |
|
integer, public, save :: nExcludes_Local = 0 |
26 |
|
integer, allocatable, dimension(:,:), public :: excludesLocal |
67 |
|
|
68 |
|
contains |
69 |
|
|
70 |
< |
subroutine SimulationSetup(setThisSim, nGlobal, nLocal, c_idents, & |
70 |
> |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
71 |
|
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
72 |
|
CmolMembership, & |
73 |
|
status) |
74 |
|
|
75 |
|
type (simtype) :: setThisSim |
76 |
< |
integer, intent(inout) :: nGlobal, nLocal |
77 |
< |
integer, dimension(nLocal),intent(inout) :: c_idents |
76 |
> |
integer, intent(inout) :: CnGlobal, CnLocal |
77 |
> |
integer, dimension(CnLocal),intent(inout) :: c_idents |
78 |
|
|
79 |
|
integer :: CnLocalExcludes |
80 |
|
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
81 |
|
integer :: CnGlobalExcludes |
82 |
|
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
83 |
< |
integer, dimension(nGlobal),intent(in) :: CmolMembership |
83 |
> |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
84 |
|
!! Result status, success = 0, status = -1 |
85 |
|
integer, intent(out) :: status |
86 |
|
integer :: i, me, thisStat, alloc_stat, myNode |
95 |
|
status = 0 |
96 |
|
|
97 |
|
! copy C struct into fortran type |
98 |
+ |
|
99 |
+ |
nLocal = CnLocal |
100 |
+ |
nGlobal = CnGlobal |
101 |
+ |
|
102 |
|
thisSim = setThisSim |
99 |
– |
natoms = nLocal |
103 |
|
rcut2 = thisSim%rcut * thisSim%rcut |
104 |
|
rcut6 = rcut2 * rcut2 * rcut2 |
105 |
|
rlist2 = thisSim%rlist * thisSim%rlist |
108 |
|
nExcludes_Global = CnGlobalExcludes |
109 |
|
nExcludes_Local = CnLocalExcludes |
110 |
|
|
111 |
< |
call InitializeForceGlobals(natoms, thisStat) |
111 |
> |
call InitializeForceGlobals(nLocal, thisStat) |
112 |
|
if (thisStat /= 0) then |
113 |
|
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
114 |
|
status = -1 |
188 |
|
|
189 |
|
do i = 1, nGlobal |
190 |
|
molMemberShipList(i) = CmolMembership(i) |
191 |
< |
! write(0,*) 'molMembershipList(',i,') = ', molMemberShipList(i) |
189 |
< |
enddo |
191 |
> |
enddo |
192 |
|
|
193 |
|
if (status == 0) simulation_setup_complete = .true. |
194 |
|
|
355 |
|
return |
356 |
|
endif |
357 |
|
|
358 |
< |
allocate(molMembershipList(getNlocal()), stat=alloc_stat) |
358 |
> |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
359 |
|
if (alloc_stat /= 0 ) then |
360 |
|
thisStat = -1 |
361 |
|
return |
373 |
|
|
374 |
|
end subroutine FreeSimGlobals |
375 |
|
|
376 |
< |
pure function getNlocal() result(nlocal) |
377 |
< |
integer :: nlocal |
378 |
< |
nlocal = natoms |
376 |
> |
pure function getNlocal() result(n) |
377 |
> |
integer :: n |
378 |
> |
n = nLocal |
379 |
|
end function getNlocal |
380 |
|
|
381 |
|
|