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!! Fortran interface to C entry plug. |
| 2 |
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|
| 3 |
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module simulation |
| 4 |
< |
use definitions, ONLY :dp |
| 4 |
> |
use definitions |
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> |
use neighborLists |
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> |
use atype_module |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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PRIVATE |
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|
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#define __FORTRAN90 |
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< |
#include "../headers/fsimulation.h" |
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> |
#include "fSimulation.h" |
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|
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type (simtype), public :: thisSim |
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!! Tag for MPI calculations |
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integer, allocatable, dimension(:) :: tag |
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|
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: tag_row |
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integer, allocatable, dimension(:) :: tag_column |
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#endif |
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> |
logical, save :: simulation_setup_complete = .false. |
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|
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!! WARNING: use_pbc hardcoded, fixme |
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logical :: setSim = .false. |
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> |
integer :: natoms |
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> |
real(kind=dp), save :: rcut2 = 0.0_DP |
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> |
real(kind=dp), save :: rcut6 = 0.0_DP |
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> |
real(kind=dp), save :: rlist2 = 0.0_DP |
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|
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!! array for saving previous positions for neighbor lists. |
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real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
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|
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|
| 30 |
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public :: wrap |
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> |
#ifdef IS_MPI |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
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> |
|
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> |
real( kind = dp ), allocatable, dimension(:), public :: pot_Row |
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> |
real( kind = dp ), allocatable, dimension(:), public :: pot_Col |
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> |
real( kind = dp ), allocatable, dimension(:), public :: pot_Temp |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
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> |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
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integer, allocatable, dimension(:), public :: atid_Row |
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> |
integer, allocatable, dimension(:), public :: atid_Col |
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> |
#else |
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> |
integer, allocatable, dimension(:), public :: atid |
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> |
#endif |
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> |
|
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> |
public :: SimulationSetup |
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public :: getBox |
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public :: getRcut |
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public :: getRlist |
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public :: getRrf |
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public :: getRt |
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public :: getNlocal |
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public :: setSimulation |
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public :: isEnsemble |
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public :: isPBC |
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public :: getStringLen |
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public :: returnMixingRules |
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> |
public :: SimUsesPBC |
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> |
public :: SimUsesLJ |
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> |
public :: SimUsesDipoles |
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public :: SimUsesSticky |
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> |
public :: SimUsesRF |
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> |
public :: SimUsesGB |
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> |
public :: SimUsesEAM |
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> |
public :: SimRequiresPrepairCalc |
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> |
public :: SimRequiresPostpairCalc |
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|
| 40 |
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! public :: setRcut |
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– |
|
| 42 |
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interface wrap |
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module procedure wrap_1d |
| 44 |
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module procedure wrap_3d |
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end interface |
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|
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interface getBox |
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module procedure getBox_3d |
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module procedure getBox_dim |
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end interface |
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|
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contains |
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|
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subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
| 74 |
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nExcludes_local, excludesLocal, nExcludes_global, excludesGlobal, & |
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status) |
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|
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type (simtype) :: setThisSim |
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integer, intent(inout) :: nComponents |
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integer, dimension(nComponents),intent(inout) :: c_idents |
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integer :: nExcludes_local |
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integer, dimension(nExcludes_local),intent(inout) :: excludesLocal |
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integer :: nExcludes_global |
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integer, dimension(nExcludes_global),intent(inout) :: excludesGlobal |
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!! Result status, success = 0, status = -1 |
| 85 |
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integer, intent(out) :: status |
| 86 |
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integer :: i, me, thisStat, alloc_stat, myNode |
| 87 |
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|
| 88 |
+ |
#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 |
| 92 |
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integer :: ncol |
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#endif |
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|
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simulation_setup_complete = .false. |
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status = 0 |
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|
| 98 |
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! copy C struct into fortran type |
| 99 |
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thisSim = setThisSim |
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+ |
natoms = nComponents |
| 101 |
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rcut2 = thisSim%rcut * thisSim%rcut |
| 102 |
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rcut6 = rcut2 * rcut2 * rcut2 |
| 103 |
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rlist2 = thisSim%rlist * thisSim%rlist |
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|
| 105 |
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
| 107 |
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if (.not. isMPISimSet()) then |
| 108 |
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write(default_error,*) "MPI is not set" |
| 109 |
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status = -1 |
| 110 |
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return |
| 111 |
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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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|
| 116 |
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allocate(c_idents_Row(nrow),stat=alloc_stat) |
| 117 |
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if (alloc_stat /= 0 ) then |
| 118 |
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status = -1 |
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return |
| 120 |
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endif |
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|
| 122 |
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allocate(c_idents_Col(ncol),stat=alloc_stat) |
| 123 |
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if (alloc_stat /= 0 ) then |
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status = -1 |
| 125 |
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return |
| 126 |
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endif |
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|
| 128 |
+ |
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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|
| 131 |
+ |
allocate(atid_Row(nrow),stat=alloc_stat) |
| 132 |
+ |
if (alloc_stat /= 0 ) then |
| 133 |
+ |
status = -1 |
| 134 |
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return |
| 135 |
+ |
endif |
| 136 |
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|
| 137 |
+ |
allocate(atid_Col(ncol),stat=alloc_stat) |
| 138 |
+ |
if (alloc_stat /= 0 ) then |
| 139 |
+ |
status = -1 |
| 140 |
+ |
return |
| 141 |
+ |
endif |
| 142 |
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|
| 143 |
+ |
do i = 1, nrow |
| 144 |
+ |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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+ |
atid_Row(i) = me |
| 146 |
+ |
enddo |
| 147 |
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|
| 148 |
< |
contains |
| 148 |
> |
do i = 1, ncol |
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> |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
| 150 |
> |
atid_Col(i) = me |
| 151 |
> |
enddo |
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|
| 153 |
< |
subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
| 154 |
< |
integer, intent(in) :: nLRParticles |
| 155 |
< |
real(kind = dp ), intent(in), dimension(3) :: box |
| 156 |
< |
real(kind = dp ), intent(in) :: rlist |
| 157 |
< |
real(kind = dp ), intent(in) :: rcut |
| 158 |
< |
character( len = stringLen), intent(in) :: ensemble |
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< |
character( len = stringLen), intent(in) :: mixingRule |
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< |
logical, intent(in) :: use_pbc |
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< |
integer :: alloc_stat |
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< |
if( setsim ) return ! simulation is already initialized |
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< |
setSim = .true. |
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< |
|
| 75 |
< |
thisSim%nLRParticles = nLRParticles |
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< |
thisSim%box = box |
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< |
thisSim%rlist = rlist |
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< |
thisSIm%rlistsq = rlist * rlist |
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< |
thisSim%rcut = rcut |
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< |
thisSim%rcutsq = rcut * rcut |
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< |
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
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> |
!! free temporary ident arrays |
| 154 |
> |
if (allocated(c_idents_Col)) then |
| 155 |
> |
deallocate(c_idents_Col) |
| 156 |
> |
end if |
| 157 |
> |
if (allocated(c_idents_Row)) then |
| 158 |
> |
deallocate(c_idents_Row) |
| 159 |
> |
endif |
| 160 |
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|
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< |
thisSim%ensemble = ensemble |
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< |
thisSim%mixingRule = mixingRule |
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< |
thisSim%use_pbc = use_pbc |
| 161 |
> |
#else |
| 162 |
> |
do i = 1, nComponents |
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> |
|
| 164 |
> |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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> |
atid(i) = me |
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> |
|
| 167 |
> |
enddo |
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> |
#endif |
| 169 |
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|
| 170 |
< |
if (.not. allocated(q0)) then |
| 171 |
< |
allocate(q0(3,nLRParticles),stat=alloc_stat) |
| 170 |
> |
call setupGlobals(thisStat) |
| 171 |
> |
if (thisStat /= 0) then |
| 172 |
> |
status = -1 |
| 173 |
> |
return |
| 174 |
|
endif |
| 90 |
– |
end subroutine setSimulation |
| 175 |
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|
| 176 |
< |
function getNparticles() result(nparticles) |
| 177 |
< |
integer :: nparticles |
| 178 |
< |
nparticles = thisSim%nLRparticles |
| 179 |
< |
end function getNparticles |
| 180 |
< |
|
| 181 |
< |
|
| 176 |
> |
!! Create neighbor lists |
| 177 |
> |
call expandNeighborList(nComponents, thisStat) |
| 178 |
> |
if (thisStat /= 0) then |
| 179 |
> |
status = -1 |
| 180 |
> |
return |
| 181 |
> |
endif |
| 182 |
> |
|
| 183 |
> |
if (status == 0) simulation_setup_complete = .true. |
| 184 |
> |
|
| 185 |
> |
end subroutine SimulationSetup |
| 186 |
> |
|
| 187 |
|
subroutine change_box_size(new_box_size) |
| 188 |
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real(kind=dp), dimension(3) :: new_box_size |
| 100 |
– |
|
| 189 |
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thisSim%box = new_box_size |
| 102 |
– |
|
| 190 |
|
end subroutine change_box_size |
| 191 |
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|
| 105 |
– |
|
| 192 |
|
function getBox_3d() result(thisBox) |
| 193 |
|
real( kind = dp ), dimension(3) :: thisBox |
| 194 |
|
thisBox = thisSim%box |
| 197 |
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function getBox_dim(dim) result(thisBox) |
| 198 |
|
integer, intent(in) :: dim |
| 199 |
|
real( kind = dp ) :: thisBox |
| 200 |
< |
|
| 200 |
> |
|
| 201 |
|
thisBox = thisSim%box(dim) |
| 202 |
|
end function getBox_dim |
| 203 |
< |
|
| 204 |
< |
|
| 119 |
< |
function wrap_1d(r,dim) result(this_wrap) |
| 120 |
< |
|
| 121 |
< |
|
| 122 |
< |
real( kind = DP ) :: r |
| 123 |
< |
real( kind = DP ) :: this_wrap |
| 124 |
< |
integer :: dim |
| 125 |
< |
|
| 126 |
< |
if (use_pbc) then |
| 127 |
< |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 128 |
< |
this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim)) |
| 129 |
< |
else |
| 130 |
< |
this_wrap = r |
| 131 |
< |
endif |
| 132 |
< |
|
| 133 |
< |
return |
| 134 |
< |
end function wrap_1d |
| 135 |
< |
|
| 136 |
< |
function wrap_3d(r) result(this_wrap) |
| 137 |
< |
real( kind = dp ), dimension(3), intent(in) :: r |
| 138 |
< |
real( kind = dp ), dimension(3) :: this_wrap |
| 139 |
< |
|
| 140 |
< |
|
| 141 |
< |
if (this_sim%use_pbc) then |
| 142 |
< |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 143 |
< |
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
| 144 |
< |
else |
| 145 |
< |
this_wrap = r |
| 146 |
< |
endif |
| 147 |
< |
end function wrap_3d |
| 148 |
< |
|
| 149 |
< |
|
| 150 |
< |
|
| 151 |
< |
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
| 203 |
> |
|
| 204 |
> |
subroutine getRcut(thisrcut,rc2,rc6,status) |
| 205 |
|
real( kind = dp ), intent(out) :: thisrcut |
| 206 |
< |
real( kind = dp ), intent(out), optional :: rcut2 |
| 207 |
< |
real( kind = dp ), intent(out), optional :: rcut6 |
| 206 |
> |
real( kind = dp ), intent(out), optional :: rc2 |
| 207 |
> |
real( kind = dp ), intent(out), optional :: rc6 |
| 208 |
|
integer, optional :: status |
| 209 |
|
|
| 210 |
|
if (present(status)) status = 0 |
| 211 |
< |
|
| 212 |
< |
if (.not.setSim ) then |
| 211 |
> |
|
| 212 |
> |
if (.not.simulation_setup_complete ) then |
| 213 |
|
if (present(status)) status = -1 |
| 214 |
|
return |
| 215 |
|
end if |
| 216 |
|
|
| 217 |
|
thisrcut = thisSim%rcut |
| 218 |
< |
if(present(rcut2)) rcut2 = thisSim%rcutsq |
| 219 |
< |
if(present(rcut6)) rcut6 = thisSim%rcut6 |
| 167 |
< |
|
| 218 |
> |
if(present(rc2)) rc2 = rcut2 |
| 219 |
> |
if(present(rc6)) rc6 = rcut6 |
| 220 |
|
end subroutine getRcut |
| 221 |
|
|
| 222 |
< |
|
| 171 |
< |
|
| 172 |
< |
|
| 173 |
< |
subroutine getRlist(thisrlist,rlist2,status) |
| 222 |
> |
subroutine getRlist(thisrlist,rl2,status) |
| 223 |
|
real( kind = dp ), intent(out) :: thisrlist |
| 224 |
< |
real( kind = dp ), intent(out), optional :: rlist2 |
| 224 |
> |
real( kind = dp ), intent(out), optional :: rl2 |
| 225 |
|
|
| 226 |
|
integer, optional :: status |
| 227 |
|
|
| 228 |
|
if (present(status)) status = 0 |
| 229 |
|
|
| 230 |
< |
if (.not.setSim ) then |
| 230 |
> |
if (.not.simulation_setup_complete ) then |
| 231 |
|
if (present(status)) status = -1 |
| 232 |
|
return |
| 233 |
|
end if |
| 234 |
|
|
| 235 |
|
thisrlist = thisSim%rlist |
| 236 |
< |
if(present(rlist2)) rlist2 = thisSim%rlistsq |
| 188 |
< |
|
| 189 |
< |
|
| 236 |
> |
if(present(rl2)) rl2 = rlist2 |
| 237 |
|
end subroutine getRlist |
| 191 |
– |
|
| 192 |
– |
|
| 238 |
|
|
| 239 |
< |
pure function getNlocal() result(nlocal) |
| 239 |
> |
function getRrf() result(rrf) |
| 240 |
> |
real( kind = dp ) :: rrf |
| 241 |
> |
rrf = thisSim%rrf |
| 242 |
> |
end function getRrf |
| 243 |
> |
|
| 244 |
> |
function getRt() result(rt) |
| 245 |
> |
real( kind = dp ) :: rt |
| 246 |
> |
rt = thisSim%rt |
| 247 |
> |
end function getRt |
| 248 |
> |
|
| 249 |
> |
pure function getNlocal() result(nlocal) |
| 250 |
|
integer :: nlocal |
| 251 |
< |
nlocal = thisSim%nLRparticles |
| 251 |
> |
nlocal = natoms |
| 252 |
|
end function getNlocal |
| 253 |
+ |
|
| 254 |
+ |
function SimUsesPBC() result(doesit) |
| 255 |
+ |
logical :: doesit |
| 256 |
+ |
doesit = thisSim%SIM_uses_PBC |
| 257 |
+ |
end function SimUsesPBC |
| 258 |
|
|
| 259 |
+ |
function SimUsesLJ() result(doesit) |
| 260 |
+ |
logical :: doesit |
| 261 |
+ |
doesit = thisSim%SIM_uses_LJ |
| 262 |
+ |
end function SimUsesLJ |
| 263 |
|
|
| 264 |
< |
function isEnsemble(this_ensemble) result(is_this_ensemble) |
| 265 |
< |
character(len = *) :: this_ensemble |
| 266 |
< |
logical :: is_this_enemble |
| 267 |
< |
is_this_ensemble = .false. |
| 204 |
< |
if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
| 205 |
< |
end function isEnsemble |
| 264 |
> |
function SimUsesSticky() result(doesit) |
| 265 |
> |
logical :: doesit |
| 266 |
> |
doesit = thisSim%SIM_uses_sticky |
| 267 |
> |
end function SimUsesSticky |
| 268 |
|
|
| 269 |
< |
function returnEnsemble() result(thisEnsemble) |
| 270 |
< |
character (len = len(thisSim%ensemble)) :: thisEnsemble |
| 271 |
< |
thisEnsemble = thisSim%ensemble |
| 272 |
< |
end function returnEnsemble |
| 269 |
> |
function SimUsesDipoles() result(doesit) |
| 270 |
> |
logical :: doesit |
| 271 |
> |
doesit = thisSim%SIM_uses_dipoles |
| 272 |
> |
end function SimUsesDipoles |
| 273 |
|
|
| 274 |
< |
function returnMixingRules() result(thisMixingRule) |
| 275 |
< |
character (len = len(thisSim%ensemble)) :: thisMixingRule |
| 276 |
< |
thisMixingRule = thisSim%MixingRule |
| 277 |
< |
end function returnMixingRules |
| 274 |
> |
function SimUsesRF() result(doesit) |
| 275 |
> |
logical :: doesit |
| 276 |
> |
doesit = thisSim%SIM_uses_RF |
| 277 |
> |
end function SimUsesRF |
| 278 |
|
|
| 279 |
< |
function isPBC() result(PBCset) |
| 280 |
< |
logical :: PBCset |
| 281 |
< |
PBCset = .false. |
| 282 |
< |
if (thisSim%use_pbc) PBCset = .true. |
| 221 |
< |
end function isPBC |
| 279 |
> |
function SimUsesGB() result(doesit) |
| 280 |
> |
logical :: doesit |
| 281 |
> |
doesit = thisSim%SIM_uses_GB |
| 282 |
> |
end function SimUsesGB |
| 283 |
|
|
| 284 |
< |
pure function getStringLen() result (thislen) |
| 285 |
< |
integer :: thislen |
| 286 |
< |
thislen = string_len |
| 287 |
< |
end function setStringLen |
| 284 |
> |
function SimUsesEAM() result(doesit) |
| 285 |
> |
logical :: doesit |
| 286 |
> |
doesit = thisSim%SIM_uses_EAM |
| 287 |
> |
end function SimUsesEAM |
| 288 |
|
|
| 289 |
+ |
function SimRequiresPrepairCalc() result(doesit) |
| 290 |
+ |
logical :: doesit |
| 291 |
+ |
doesit = thisSim%SIM_uses_EAM |
| 292 |
+ |
end function SimRequiresPrepairCalc |
| 293 |
+ |
|
| 294 |
+ |
function SimRequiresPostpairCalc() result(doesit) |
| 295 |
+ |
logical :: doesit |
| 296 |
+ |
doesit = thisSim%SIM_uses_RF |
| 297 |
+ |
end function SimRequiresPostpairCalc |
| 298 |
+ |
|
| 299 |
+ |
subroutine setupGlobals(thisStat) |
| 300 |
+ |
integer, intent(out) :: thisStat |
| 301 |
+ |
integer :: nrow |
| 302 |
+ |
integer :: ncol |
| 303 |
+ |
integer :: nlocal |
| 304 |
+ |
integer :: ndim = 3 |
| 305 |
+ |
integer :: alloc_stat |
| 306 |
+ |
|
| 307 |
+ |
thisStat = 0 |
| 308 |
+ |
|
| 309 |
+ |
#ifdef IS_MPI |
| 310 |
+ |
nrow = getNrow(plan_row) |
| 311 |
+ |
ncol = getNcol(plan_col) |
| 312 |
+ |
#endif |
| 313 |
+ |
nlocal = getNlocal() |
| 314 |
+ |
|
| 315 |
+ |
call freeGlobals() |
| 316 |
+ |
|
| 317 |
+ |
#ifdef IS_MPI |
| 318 |
+ |
|
| 319 |
+ |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
| 320 |
+ |
if (alloc_stat /= 0 ) then |
| 321 |
+ |
thisStat = 0 |
| 322 |
+ |
return |
| 323 |
+ |
endif |
| 324 |
+ |
|
| 325 |
+ |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
| 326 |
+ |
if (alloc_stat /= 0 ) then |
| 327 |
+ |
thisStat = 0 |
| 328 |
+ |
return |
| 329 |
+ |
endif |
| 330 |
+ |
|
| 331 |
+ |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
| 332 |
+ |
if (alloc_stat /= 0 ) then |
| 333 |
+ |
thisStat = 0 |
| 334 |
+ |
return |
| 335 |
+ |
endif |
| 336 |
+ |
|
| 337 |
+ |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
| 338 |
+ |
if (alloc_stat /= 0 ) then |
| 339 |
+ |
thisStat = 0 |
| 340 |
+ |
return |
| 341 |
+ |
endif |
| 342 |
+ |
|
| 343 |
+ |
allocate(A_row(9,nrow),stat=alloc_stat) |
| 344 |
+ |
if (alloc_stat /= 0 ) then |
| 345 |
+ |
thisStat = 0 |
| 346 |
+ |
return |
| 347 |
+ |
endif |
| 348 |
+ |
|
| 349 |
+ |
allocate(A_Col(9,ncol),stat=alloc_stat) |
| 350 |
+ |
if (alloc_stat /= 0 ) then |
| 351 |
+ |
thisStat = 0 |
| 352 |
+ |
return |
| 353 |
+ |
endif |
| 354 |
+ |
|
| 355 |
+ |
allocate(pot_row(nrow),stat=alloc_stat) |
| 356 |
+ |
if (alloc_stat /= 0 ) then |
| 357 |
+ |
thisStat = 0 |
| 358 |
+ |
return |
| 359 |
+ |
endif |
| 360 |
+ |
|
| 361 |
+ |
allocate(pot_Col(ncol),stat=alloc_stat) |
| 362 |
+ |
if (alloc_stat /= 0 ) then |
| 363 |
+ |
thisStat = 0 |
| 364 |
+ |
return |
| 365 |
+ |
endif |
| 366 |
+ |
|
| 367 |
+ |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
| 368 |
+ |
if (alloc_stat /= 0 ) then |
| 369 |
+ |
thisStat = 0 |
| 370 |
+ |
return |
| 371 |
+ |
endif |
| 372 |
+ |
|
| 373 |
+ |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
| 374 |
+ |
if (alloc_stat /= 0 ) then |
| 375 |
+ |
thisStat = 0 |
| 376 |
+ |
return |
| 377 |
+ |
endif |
| 378 |
+ |
|
| 379 |
+ |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
| 380 |
+ |
if (alloc_stat /= 0 ) then |
| 381 |
+ |
thisStat = 0 |
| 382 |
+ |
return |
| 383 |
+ |
endif |
| 384 |
+ |
|
| 385 |
+ |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
| 386 |
+ |
if (alloc_stat /= 0 ) then |
| 387 |
+ |
thisStat = 0 |
| 388 |
+ |
return |
| 389 |
+ |
endif |
| 390 |
+ |
|
| 391 |
+ |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
| 392 |
+ |
if (alloc_stat /= 0 ) then |
| 393 |
+ |
thisStat = 0 |
| 394 |
+ |
return |
| 395 |
+ |
endif |
| 396 |
+ |
|
| 397 |
+ |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
| 398 |
+ |
if (alloc_stat /= 0 ) then |
| 399 |
+ |
thisStat = 0 |
| 400 |
+ |
return |
| 401 |
+ |
endif |
| 402 |
+ |
|
| 403 |
+ |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
| 404 |
+ |
if (alloc_stat /= 0 ) then |
| 405 |
+ |
thisStat = 0 |
| 406 |
+ |
return |
| 407 |
+ |
endif |
| 408 |
+ |
|
| 409 |
+ |
allocate(atid_Row(nrow),stat=alloc_stat) |
| 410 |
+ |
if (alloc_stat /= 0 ) then |
| 411 |
+ |
thisStat = 0 |
| 412 |
+ |
return |
| 413 |
+ |
endif |
| 414 |
+ |
|
| 415 |
+ |
allocate(atid_Col(ncol),stat=alloc_stat) |
| 416 |
+ |
if (alloc_stat /= 0 ) then |
| 417 |
+ |
thisStat = 0 |
| 418 |
+ |
return |
| 419 |
+ |
endif |
| 420 |
+ |
|
| 421 |
+ |
#else |
| 422 |
+ |
|
| 423 |
+ |
allocate(atid(nlocal),stat=alloc_stat) |
| 424 |
+ |
if (alloc_stat /= 0 ) then |
| 425 |
+ |
thisStat = 0 |
| 426 |
+ |
return |
| 427 |
+ |
end if |
| 428 |
+ |
|
| 429 |
+ |
#endif |
| 430 |
+ |
|
| 431 |
+ |
end subroutine setupGlobals |
| 432 |
+ |
|
| 433 |
+ |
subroutine freeGlobals() |
| 434 |
+ |
|
| 435 |
+ |
!We free in the opposite order in which we allocate in. |
| 436 |
+ |
#ifdef IS_MPI |
| 437 |
+ |
|
| 438 |
+ |
if (allocated(atid_Col)) deallocate(atid_Col) |
| 439 |
+ |
if (allocated(atid_Row)) deallocate(atid_Row) |
| 440 |
+ |
if (allocated(t_Temp)) deallocate(t_Temp) |
| 441 |
+ |
if (allocated(t_Col)) deallocate(t_Col) |
| 442 |
+ |
if (allocated(t_Row)) deallocate(t_Row) |
| 443 |
+ |
if (allocated(f_Temp)) deallocate(f_Temp) |
| 444 |
+ |
if (allocated(f_Col)) deallocate(f_Col) |
| 445 |
+ |
if (allocated(f_Row)) deallocate(f_Row) |
| 446 |
+ |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
| 447 |
+ |
if (allocated(pot_Col)) deallocate(pot_Col) |
| 448 |
+ |
if (allocated(pot_Row)) deallocate(pot_Row) |
| 449 |
+ |
if (allocated(A_Col)) deallocate(A_Col) |
| 450 |
+ |
if (allocated(A_Row)) deallocate(A_Row) |
| 451 |
+ |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
| 452 |
+ |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
| 453 |
+ |
if (allocated(q_Col)) deallocate(q_Col) |
| 454 |
+ |
if (allocated(q_Row)) deallocate(q_Row) |
| 455 |
+ |
|
| 456 |
+ |
#else |
| 457 |
+ |
|
| 458 |
+ |
if (allocated(atid)) deallocate(atid) |
| 459 |
+ |
|
| 460 |
+ |
#endif |
| 461 |
+ |
|
| 462 |
+ |
end subroutine freeGlobals |
| 463 |
+ |
|
| 464 |
|
end module simulation |
