| 1 |
module forceGlobals |
| 2 |
|
| 3 |
use definitions |
| 4 |
use simulation |
| 5 |
use atype_typedefs |
| 6 |
use vector_class |
| 7 |
#ifdef IS_MPI |
| 8 |
use mpiSimulation |
| 9 |
#endif |
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|
| 11 |
logical, save :: atype_vector_initialized = .false. |
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logical, save :: ff_initialized = .false. |
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|
| 14 |
|
| 15 |
#ifdef IS_MPI |
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real( kind = dp ), allocatable, dimension(:,:) :: q_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: q_Col |
| 18 |
real( kind = dp ), allocatable, dimension(:,:) :: u_l_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: u_l_Col |
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real( kind = dp ), allocatable, dimension(:,:) :: A_Row |
| 21 |
real( kind = dp ), allocatable, dimension(:,:) :: A_Col |
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|
| 23 |
real( kind = dp ), allocatable, dimension(:) :: pot_Row |
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real( kind = dp ), allocatable, dimension(:) :: pot_Col |
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real( kind = dp ), allocatable, dimension(:) :: pot_Temp |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Col |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Temp |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Row |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Col |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Temp |
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integer, allocatable, dimension(:) :: atid_Row |
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integer, allocatable, dimension(:) :: atid_Col |
| 34 |
#else |
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integer, allocatable, dimension(:) :: atid |
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#endif |
| 37 |
|
| 38 |
real(kind = dp) :: pot = 0.0_dp |
| 39 |
real(kind = dp), dimension(9) :: tau_Temp = 0.0_dp |
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real(kind = dp) :: virial_Temp = 0.0_dp |
| 41 |
|
| 42 |
public :: new_atype |
| 43 |
public :: init_FF |
| 44 |
|
| 45 |
contains |
| 46 |
|
| 47 |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
| 48 |
lj_epsilon, lj_sigma, & |
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dipole_moment, & |
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sticky_w0, sticky_v0, & |
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GB_sigma, GB_l2b_ratio, GB_eps, GB_eps_ratio, GB_mu, GB_nu, & |
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status) |
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|
| 54 |
real( kind = dp ), intent(in) :: lj_epsilon |
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real( kind = dp ), intent(in) :: lj_sigma |
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real( kind = dp ), intent(in) :: sticky_w0 |
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real( kind = dp ), intent(in) :: sticky_v0 |
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real( kind = dp ), intent(in) :: dipole_moment |
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real( kind = dp ), intent(in) :: GB_sigma, GB_l2b_ratio, GB_eps |
| 60 |
real( kind = dp ), intent(in) :: GB_eps_ratio, GB_mu, GB_nu |
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|
| 62 |
integer, intent(in) :: c_ident |
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integer, intent(out) :: status |
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integer, intent(in) :: is_Sticky |
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integer, intent(in) :: is_DP |
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integer, intent(in) :: is_GB |
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integer, intent(in) :: is_LJ |
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integer :: me |
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logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
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|
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status = 0 |
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|
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if (.not.atype_vector_initialized) then |
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!! There are 16 properties to worry about for now. |
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!! Fix this if needed for more atomic properties |
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atypes = initialize(16) |
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if (.not.associated(atypes)) then |
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status = -1 |
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return |
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endif |
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endif |
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|
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me = addElement(atypes) |
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|
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call setElementProperty(atypes, me, "c_ident", c_ident) |
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|
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l_is_LJ = (is_LJ .ne. 0) |
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l_is_DP = (is_DP .ne. 0) |
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l_is_Sticky = (is_Sticky .ne. 0) |
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l_is_GB = (is_GB .ne. 0) |
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|
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call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
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call setElementProperty(atypes, me, "is_DP", l_is_DP) |
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call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
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call setElementProperty(atypes, me, "is_GB", l_is_GB) |
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|
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if (l_is_LJ) then |
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call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
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call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
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endif |
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if (l_is_DP) then |
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call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
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endif |
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if (l_is_Sticky) then |
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call setElementProperty(atypes, me, "sticky_w0", sticky_w0) |
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call setElementProperty(atypes, me, "sticky_v0", sticky_v0) |
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endif |
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if (l_is_GB) then |
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call setElementProperty(atypes, me, "GB_sigma", GB_sigma) |
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call setElementProperty(atypes, me, "GB_l2b_ratio", GB_l2b_ratio) |
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call setElementProperty(atypes, me, "GB_eps", GB_eps) |
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call setElementProperty(atypes, me, "GB_eps_ratio", GB_eps_ratio) |
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call setElementProperty(atypes, me, "GB_mu", GB_mu) |
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call setElementProperty(atypes, me, "GB_nu", GB_nu) |
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endif |
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|
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end subroutine new_atype |
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|
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|
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subroutine init_FF(nComponents, c_idents, nExcludes, excludesLocal, status) |
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!! Number of components in c_idents array |
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integer, intent(inout) :: nComponents |
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!! Array of identities nComponents long corresponding to |
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!! ljatype ident. |
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integer, dimension(nComponents),intent(inout) :: c_idents |
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integer :: nExcludes |
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integer, dimension(nExcludes),intent(inout) :: excludesLocal |
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!! Result status, success = 0, error = -1 |
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integer, intent(out) :: status |
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integer :: i, me, thisStat |
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integer :: myNode, alloc_stat |
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|
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
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integer, allocatable, dimension(:) :: c_idents_Col |
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integer :: nrow |
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integer :: ncol |
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#endif |
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|
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status = 0 |
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|
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|
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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|
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allocate(c_idents_Row(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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allocate(c_idents_Col(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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call gather(c_idents, c_idents_Row, plan_row) |
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call gather(c_idents, c_idents_Col, plan_col) |
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|
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allocate(atid_Row(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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allocate(atid_Col(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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do i = 1, nrow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
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enddo |
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|
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do i = 1, ncol |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
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|
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!! free temporary ident arrays |
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if (allocated(c_idents_Col)) then |
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deallocate(c_idents_Col) |
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end if |
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if (allocated(c_idents_Row)) then |
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deallocate(c_idents_Row) |
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endif |
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|
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#else |
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do i = 1, nComponents |
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|
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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|
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enddo |
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#endif |
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|
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call initForce_Modules(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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|
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!! Create neighbor lists |
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call expandList(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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|
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call setupGlobals(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
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|
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ff_initialized = .true. |
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|
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|
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end subroutine init_FF |
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|
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subroutine setupGlobals(thisStat) |
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integer, intent(out) :: thisStat |
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integer :: nrow |
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integer :: ncol |
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integer :: nlocal |
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integer :: ndim = 3 |
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integer :: alloc_stat |
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|
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thisStat = 0 |
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|
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#ifdef IS_MPI |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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#endif |
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nlocal = getNlocal() |
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|
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call freeGlobals() |
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|
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#ifdef IS_MPI |
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|
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allocate(q_Row(ndim,nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
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endif |
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|
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|
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allocate(q_Col(ndim,ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
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endif |
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|
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|
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allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
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endif |
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|
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allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
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endif |
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|
| 278 |
|
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allocate(A_row(9,nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
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endif |
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|
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|
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allocate(A_Col(9,ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
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endif |
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|
| 292 |
|
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allocate(pot_row(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
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endif |
| 298 |
|
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allocate(pot_Col(ncol),stat=alloc_stat) |
| 300 |
if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
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endif |
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|
| 305 |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
| 309 |
endif |
| 310 |
|
| 311 |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
| 312 |
if (alloc_stat /= 0 ) then |
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thisStat = 0 |
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return |
| 315 |
endif |
| 316 |
|
| 317 |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
| 318 |
if (alloc_stat /= 0 ) then |
| 319 |
thisStat = 0 |
| 320 |
return |
| 321 |
endif |
| 322 |
|
| 323 |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
| 324 |
if (alloc_stat /= 0 ) then |
| 325 |
thisStat = 0 |
| 326 |
return |
| 327 |
endif |
| 328 |
|
| 329 |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
| 330 |
if (alloc_stat /= 0 ) then |
| 331 |
thisStat = 0 |
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return |
| 333 |
endif |
| 334 |
|
| 335 |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
| 336 |
if (alloc_stat /= 0 ) then |
| 337 |
thisStat = 0 |
| 338 |
return |
| 339 |
endif |
| 340 |
|
| 341 |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
| 342 |
if (alloc_stat /= 0 ) then |
| 343 |
thisStat = 0 |
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return |
| 345 |
endif |
| 346 |
|
| 347 |
allocate(atid_Row(nrow),stat=alloc_stat) |
| 348 |
if (alloc_stat /= 0 ) then |
| 349 |
thisStat = 0 |
| 350 |
return |
| 351 |
endif |
| 352 |
|
| 353 |
allocate(atid_Col(ncol),stat=alloc_stat) |
| 354 |
if (alloc_stat /= 0 ) then |
| 355 |
thisStat = 0 |
| 356 |
return |
| 357 |
endif |
| 358 |
|
| 359 |
#else |
| 360 |
|
| 361 |
allocate(atid(nlocal),stat=alloc_stat) |
| 362 |
if (alloc_stat /= 0 ) then |
| 363 |
thisStat = 0 |
| 364 |
return |
| 365 |
end if |
| 366 |
|
| 367 |
#endif |
| 368 |
|
| 369 |
end subroutine setupGlobals |
| 370 |
|
| 371 |
subroutine freeGlobals() |
| 372 |
|
| 373 |
!We free in the opposite order in which we allocate in. |
| 374 |
#ifdef IS_MPI |
| 375 |
|
| 376 |
if (allocated(atid_Col)) deallocate(atid_Col) |
| 377 |
if (allocated(atid_Row)) deallocate(atid_Row) |
| 378 |
if (allocated(t_Temp)) deallocate(t_Temp) |
| 379 |
if (allocated(t_Col)) deallocate(t_Col) |
| 380 |
if (allocated(t_Row)) deallocate(t_Row) |
| 381 |
if (allocated(f_Temp)) deallocate(f_Temp) |
| 382 |
if (allocated(f_Col)) deallocate(f_Col) |
| 383 |
if (allocated(f_Row)) deallocate(f_Row) |
| 384 |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
| 385 |
if (allocated(pot_Col)) deallocate(pot_Col) |
| 386 |
if (allocated(pot_Row)) deallocate(pot_Row) |
| 387 |
if (allocated(A_Col)) deallocate(A_Col) |
| 388 |
if (allocated(A_Row)) deallocate(A_Row) |
| 389 |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
| 390 |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
| 391 |
if (allocated(q_Col)) deallocate(q_Col) |
| 392 |
if (allocated(q_Row)) deallocate(q_Row) |
| 393 |
|
| 394 |
#else |
| 395 |
|
| 396 |
if (allocated(atid)) deallocate(atid) |
| 397 |
|
| 398 |
#endif |
| 399 |
|
| 400 |
|
| 401 |
end subroutine freeGlobals |
| 402 |
|
| 403 |
|
| 404 |
|
| 405 |
|
| 406 |
|
| 407 |
subroutine initForce_Modules(thisStat) |
| 408 |
integer, intent(out) :: thisStat |
| 409 |
integer :: my_status |
| 410 |
|
| 411 |
thisStat = 0 |
| 412 |
call init_lj_FF(my_status) |
| 413 |
if (my_status /= 0) then |
| 414 |
thisStat = -1 |
| 415 |
return |
| 416 |
end if |
| 417 |
|
| 418 |
call check_sticky_FF(my_status) |
| 419 |
if (my_status /= 0) then |
| 420 |
thisStat = -1 |
| 421 |
return |
| 422 |
end if |
| 423 |
|
| 424 |
|
| 425 |
end subroutine initForce_Modules |
| 426 |
|
| 427 |
end module forceGlobals |
