1 |
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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 |
6 |
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use atype_module |
7 |
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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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#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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#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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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
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|
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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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real( kind = dp ), allocatable, dimension(:,:), public :: rf |
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integer, allocatable, dimension(:), public :: atid |
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#endif |
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|
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public :: wrap |
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real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp |
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real(kind = dp), public :: virial_Temp = 0.0_dp |
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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 :: getDielect |
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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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|
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interface wrap |
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module procedure wrap_1d |
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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, & |
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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 |
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integer, intent(out) :: status |
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integer :: i, me, thisStat, alloc_stat, myNode |
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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 |
100 |
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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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|
106 |
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! copy C struct into fortran type |
107 |
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thisSim = setThisSim |
108 |
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natoms = nComponents |
109 |
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rcut2 = thisSim%rcut * thisSim%rcut |
110 |
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rcut6 = rcut2 * rcut2 * rcut2 |
111 |
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rlist2 = thisSim%rlist * thisSim%rlist |
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|
113 |
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
115 |
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if (.not. isMPISimSet()) then |
116 |
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write(default_error,*) "MPI is not set" |
117 |
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status = -1 |
118 |
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return |
119 |
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endif |
120 |
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nrow = getNrow(plan_row) |
121 |
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ncol = getNcol(plan_col) |
122 |
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mynode = getMyNode() |
123 |
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|
124 |
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allocate(c_idents_Row(nrow),stat=alloc_stat) |
125 |
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if (alloc_stat /= 0 ) then |
126 |
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status = -1 |
127 |
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return |
128 |
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endif |
129 |
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|
130 |
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allocate(c_idents_Col(ncol),stat=alloc_stat) |
131 |
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if (alloc_stat /= 0 ) then |
132 |
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status = -1 |
133 |
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return |
134 |
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endif |
135 |
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|
136 |
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call gather(c_idents, c_idents_Row, plan_row) |
137 |
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call gather(c_idents, c_idents_Col, plan_col) |
138 |
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|
139 |
+ |
allocate(atid_Row(nrow),stat=alloc_stat) |
140 |
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if (alloc_stat /= 0 ) then |
141 |
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status = -1 |
142 |
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return |
143 |
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endif |
144 |
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|
145 |
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allocate(atid_Col(ncol),stat=alloc_stat) |
146 |
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if (alloc_stat /= 0 ) then |
147 |
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status = -1 |
148 |
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return |
149 |
+ |
endif |
150 |
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|
151 |
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do i = 1, nrow |
152 |
+ |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
153 |
+ |
atid_Row(i) = me |
154 |
+ |
enddo |
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|
156 |
< |
contains |
156 |
> |
do i = 1, ncol |
157 |
> |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
158 |
> |
atid_Col(i) = me |
159 |
> |
enddo |
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|
161 |
< |
subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
162 |
< |
integer, intent(in) :: nLRParticles |
163 |
< |
real(kind = dp ), intent(in), dimension(3) :: box |
164 |
< |
real(kind = dp ), intent(in) :: rlist |
165 |
< |
real(kind = dp ), intent(in) :: rcut |
166 |
< |
character( len = stringLen), intent(in) :: ensemble |
167 |
< |
character( len = stringLen), intent(in) :: mixingRule |
70 |
< |
logical, intent(in) :: use_pbc |
71 |
< |
integer :: alloc_stat |
72 |
< |
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 |
79 |
< |
thisSim%rcut = rcut |
80 |
< |
thisSim%rcutsq = rcut * rcut |
81 |
< |
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
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> |
!! free temporary ident arrays |
162 |
> |
if (allocated(c_idents_Col)) then |
163 |
> |
deallocate(c_idents_Col) |
164 |
> |
end if |
165 |
> |
if (allocated(c_idents_Row)) then |
166 |
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deallocate(c_idents_Row) |
167 |
> |
endif |
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|
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< |
thisSim%ensemble = ensemble |
170 |
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thisSim%mixingRule = mixingRule |
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thisSim%use_pbc = use_pbc |
169 |
> |
#else |
170 |
> |
do i = 1, nComponents |
171 |
> |
|
172 |
> |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
173 |
> |
atid(i) = me |
174 |
> |
|
175 |
> |
enddo |
176 |
> |
#endif |
177 |
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|
178 |
< |
if (.not. allocated(q0)) then |
179 |
< |
allocate(q0(3,nLRParticles),stat=alloc_stat) |
178 |
> |
call setupGlobals(thisStat) |
179 |
> |
if (thisStat /= 0) then |
180 |
> |
status = -1 |
181 |
> |
return |
182 |
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endif |
90 |
– |
end subroutine setSimulation |
183 |
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|
184 |
< |
function getNparticles() result(nparticles) |
185 |
< |
integer :: nparticles |
186 |
< |
nparticles = thisSim%nLRparticles |
187 |
< |
end function getNparticles |
188 |
< |
|
189 |
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|
184 |
> |
!! Create neighbor lists |
185 |
> |
call expandNeighborList(nComponents, thisStat) |
186 |
> |
if (thisStat /= 0) then |
187 |
> |
status = -1 |
188 |
> |
return |
189 |
> |
endif |
190 |
> |
|
191 |
> |
if (status == 0) simulation_setup_complete = .true. |
192 |
> |
|
193 |
> |
end subroutine SimulationSetup |
194 |
> |
|
195 |
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subroutine change_box_size(new_box_size) |
196 |
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real(kind=dp), dimension(3) :: new_box_size |
100 |
– |
|
197 |
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thisSim%box = new_box_size |
102 |
– |
|
198 |
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end subroutine change_box_size |
199 |
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|
105 |
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|
200 |
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function getBox_3d() result(thisBox) |
201 |
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real( kind = dp ), dimension(3) :: thisBox |
202 |
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thisBox = thisSim%box |
205 |
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function getBox_dim(dim) result(thisBox) |
206 |
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integer, intent(in) :: dim |
207 |
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real( kind = dp ) :: thisBox |
208 |
< |
|
208 |
> |
|
209 |
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thisBox = thisSim%box(dim) |
210 |
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end function getBox_dim |
211 |
< |
|
212 |
< |
|
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) |
211 |
> |
|
212 |
> |
subroutine getRcut(thisrcut,rc2,rc6,status) |
213 |
|
real( kind = dp ), intent(out) :: thisrcut |
214 |
< |
real( kind = dp ), intent(out), optional :: rcut2 |
215 |
< |
real( kind = dp ), intent(out), optional :: rcut6 |
214 |
> |
real( kind = dp ), intent(out), optional :: rc2 |
215 |
> |
real( kind = dp ), intent(out), optional :: rc6 |
216 |
|
integer, optional :: status |
217 |
|
|
218 |
|
if (present(status)) status = 0 |
219 |
< |
|
220 |
< |
if (.not.setSim ) then |
219 |
> |
|
220 |
> |
if (.not.simulation_setup_complete ) then |
221 |
|
if (present(status)) status = -1 |
222 |
|
return |
223 |
|
end if |
224 |
|
|
225 |
|
thisrcut = thisSim%rcut |
226 |
< |
if(present(rcut2)) rcut2 = thisSim%rcutsq |
227 |
< |
if(present(rcut6)) rcut6 = thisSim%rcut6 |
167 |
< |
|
226 |
> |
if(present(rc2)) rc2 = rcut2 |
227 |
> |
if(present(rc6)) rc6 = rcut6 |
228 |
|
end subroutine getRcut |
229 |
|
|
230 |
< |
|
171 |
< |
|
172 |
< |
|
173 |
< |
subroutine getRlist(thisrlist,rlist2,status) |
230 |
> |
subroutine getRlist(thisrlist,rl2,status) |
231 |
|
real( kind = dp ), intent(out) :: thisrlist |
232 |
< |
real( kind = dp ), intent(out), optional :: rlist2 |
232 |
> |
real( kind = dp ), intent(out), optional :: rl2 |
233 |
|
|
234 |
|
integer, optional :: status |
235 |
|
|
236 |
|
if (present(status)) status = 0 |
237 |
|
|
238 |
< |
if (.not.setSim ) then |
238 |
> |
if (.not.simulation_setup_complete ) then |
239 |
|
if (present(status)) status = -1 |
240 |
|
return |
241 |
|
end if |
242 |
|
|
243 |
|
thisrlist = thisSim%rlist |
244 |
< |
if(present(rlist2)) rlist2 = thisSim%rlistsq |
188 |
< |
|
189 |
< |
|
244 |
> |
if(present(rl2)) rl2 = rlist2 |
245 |
|
end subroutine getRlist |
191 |
– |
|
192 |
– |
|
246 |
|
|
247 |
< |
pure function getNlocal() result(nlocal) |
247 |
> |
function getRrf() result(rrf) |
248 |
> |
real( kind = dp ) :: rrf |
249 |
> |
rrf = thisSim%rrf |
250 |
> |
end function getRrf |
251 |
> |
|
252 |
> |
function getRt() result(rt) |
253 |
> |
real( kind = dp ) :: rt |
254 |
> |
rt = thisSim%rt |
255 |
> |
end function getRt |
256 |
> |
|
257 |
> |
function getDielect() result(dielect) |
258 |
> |
real( kind = dp ) :: dielect |
259 |
> |
dielect = thisSim%dielect |
260 |
> |
end function getDielect |
261 |
> |
|
262 |
> |
pure function getNlocal() result(nlocal) |
263 |
|
integer :: nlocal |
264 |
< |
nlocal = thisSim%nLRparticles |
264 |
> |
nlocal = natoms |
265 |
|
end function getNlocal |
266 |
+ |
|
267 |
+ |
function SimUsesPBC() result(doesit) |
268 |
+ |
logical :: doesit |
269 |
+ |
doesit = thisSim%SIM_uses_PBC |
270 |
+ |
end function SimUsesPBC |
271 |
|
|
272 |
+ |
function SimUsesLJ() result(doesit) |
273 |
+ |
logical :: doesit |
274 |
+ |
doesit = thisSim%SIM_uses_LJ |
275 |
+ |
end function SimUsesLJ |
276 |
|
|
277 |
< |
function isEnsemble(this_ensemble) result(is_this_ensemble) |
278 |
< |
character(len = *) :: this_ensemble |
279 |
< |
logical :: is_this_enemble |
280 |
< |
is_this_ensemble = .false. |
204 |
< |
if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
205 |
< |
end function isEnsemble |
277 |
> |
function SimUsesSticky() result(doesit) |
278 |
> |
logical :: doesit |
279 |
> |
doesit = thisSim%SIM_uses_sticky |
280 |
> |
end function SimUsesSticky |
281 |
|
|
282 |
< |
function returnEnsemble() result(thisEnsemble) |
283 |
< |
character (len = len(thisSim%ensemble)) :: thisEnsemble |
284 |
< |
thisEnsemble = thisSim%ensemble |
285 |
< |
end function returnEnsemble |
282 |
> |
function SimUsesDipoles() result(doesit) |
283 |
> |
logical :: doesit |
284 |
> |
doesit = thisSim%SIM_uses_dipoles |
285 |
> |
end function SimUsesDipoles |
286 |
|
|
287 |
< |
function returnMixingRules() result(thisMixingRule) |
288 |
< |
character (len = len(thisSim%ensemble)) :: thisMixingRule |
289 |
< |
thisMixingRule = thisSim%MixingRule |
290 |
< |
end function returnMixingRules |
287 |
> |
function SimUsesRF() result(doesit) |
288 |
> |
logical :: doesit |
289 |
> |
doesit = thisSim%SIM_uses_RF |
290 |
> |
end function SimUsesRF |
291 |
|
|
292 |
< |
function isPBC() result(PBCset) |
293 |
< |
logical :: PBCset |
294 |
< |
PBCset = .false. |
295 |
< |
if (thisSim%use_pbc) PBCset = .true. |
221 |
< |
end function isPBC |
292 |
> |
function SimUsesGB() result(doesit) |
293 |
> |
logical :: doesit |
294 |
> |
doesit = thisSim%SIM_uses_GB |
295 |
> |
end function SimUsesGB |
296 |
|
|
297 |
< |
pure function getStringLen() result (thislen) |
298 |
< |
integer :: thislen |
299 |
< |
thislen = string_len |
300 |
< |
end function setStringLen |
297 |
> |
function SimUsesEAM() result(doesit) |
298 |
> |
logical :: doesit |
299 |
> |
doesit = thisSim%SIM_uses_EAM |
300 |
> |
end function SimUsesEAM |
301 |
|
|
302 |
+ |
function SimUsesDirectionalAtoms() result(doesit) |
303 |
+ |
logical :: doesit |
304 |
+ |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
305 |
+ |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
306 |
+ |
end function SimRequiresPrepairCalc |
307 |
+ |
|
308 |
+ |
function SimRequiresPrepairCalc() result(doesit) |
309 |
+ |
logical :: doesit |
310 |
+ |
doesit = thisSim%SIM_uses_EAM |
311 |
+ |
end function SimRequiresPrepairCalc |
312 |
+ |
|
313 |
+ |
function SimRequiresPostpairCalc() result(doesit) |
314 |
+ |
logical :: doesit |
315 |
+ |
doesit = thisSim%SIM_uses_RF |
316 |
+ |
end function SimRequiresPostpairCalc |
317 |
+ |
|
318 |
+ |
subroutine setupGlobals(thisStat) |
319 |
+ |
integer, intent(out) :: thisStat |
320 |
+ |
integer :: nrow |
321 |
+ |
integer :: ncol |
322 |
+ |
integer :: nlocal |
323 |
+ |
integer :: ndim = 3 |
324 |
+ |
integer :: alloc_stat |
325 |
+ |
|
326 |
+ |
thisStat = 0 |
327 |
+ |
|
328 |
+ |
#ifdef IS_MPI |
329 |
+ |
nrow = getNrow(plan_row) |
330 |
+ |
ncol = getNcol(plan_col) |
331 |
+ |
#endif |
332 |
+ |
nlocal = getNlocal() |
333 |
+ |
|
334 |
+ |
call freeGlobals() |
335 |
+ |
|
336 |
+ |
#ifdef IS_MPI |
337 |
+ |
|
338 |
+ |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
339 |
+ |
if (alloc_stat /= 0 ) then |
340 |
+ |
thisStat = 0 |
341 |
+ |
return |
342 |
+ |
endif |
343 |
+ |
|
344 |
+ |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
345 |
+ |
if (alloc_stat /= 0 ) then |
346 |
+ |
thisStat = 0 |
347 |
+ |
return |
348 |
+ |
endif |
349 |
+ |
|
350 |
+ |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
351 |
+ |
if (alloc_stat /= 0 ) then |
352 |
+ |
thisStat = 0 |
353 |
+ |
return |
354 |
+ |
endif |
355 |
+ |
|
356 |
+ |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
357 |
+ |
if (alloc_stat /= 0 ) then |
358 |
+ |
thisStat = 0 |
359 |
+ |
return |
360 |
+ |
endif |
361 |
+ |
|
362 |
+ |
allocate(A_row(9,nrow),stat=alloc_stat) |
363 |
+ |
if (alloc_stat /= 0 ) then |
364 |
+ |
thisStat = 0 |
365 |
+ |
return |
366 |
+ |
endif |
367 |
+ |
|
368 |
+ |
allocate(A_Col(9,ncol),stat=alloc_stat) |
369 |
+ |
if (alloc_stat /= 0 ) then |
370 |
+ |
thisStat = 0 |
371 |
+ |
return |
372 |
+ |
endif |
373 |
+ |
|
374 |
+ |
allocate(pot_row(nrow),stat=alloc_stat) |
375 |
+ |
if (alloc_stat /= 0 ) then |
376 |
+ |
thisStat = 0 |
377 |
+ |
return |
378 |
+ |
endif |
379 |
+ |
|
380 |
+ |
allocate(pot_Col(ncol),stat=alloc_stat) |
381 |
+ |
if (alloc_stat /= 0 ) then |
382 |
+ |
thisStat = 0 |
383 |
+ |
return |
384 |
+ |
endif |
385 |
+ |
|
386 |
+ |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
387 |
+ |
if (alloc_stat /= 0 ) then |
388 |
+ |
thisStat = 0 |
389 |
+ |
return |
390 |
+ |
endif |
391 |
+ |
|
392 |
+ |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
393 |
+ |
if (alloc_stat /= 0 ) then |
394 |
+ |
thisStat = 0 |
395 |
+ |
return |
396 |
+ |
endif |
397 |
+ |
|
398 |
+ |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
399 |
+ |
if (alloc_stat /= 0 ) then |
400 |
+ |
thisStat = 0 |
401 |
+ |
return |
402 |
+ |
endif |
403 |
+ |
|
404 |
+ |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
405 |
+ |
if (alloc_stat /= 0 ) then |
406 |
+ |
thisStat = 0 |
407 |
+ |
return |
408 |
+ |
endif |
409 |
+ |
|
410 |
+ |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
411 |
+ |
if (alloc_stat /= 0 ) then |
412 |
+ |
thisStat = 0 |
413 |
+ |
return |
414 |
+ |
endif |
415 |
+ |
|
416 |
+ |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
417 |
+ |
if (alloc_stat /= 0 ) then |
418 |
+ |
thisStat = 0 |
419 |
+ |
return |
420 |
+ |
endif |
421 |
+ |
|
422 |
+ |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
423 |
+ |
if (alloc_stat /= 0 ) then |
424 |
+ |
thisStat = 0 |
425 |
+ |
return |
426 |
+ |
endif |
427 |
+ |
|
428 |
+ |
allocate(atid_Row(nrow),stat=alloc_stat) |
429 |
+ |
if (alloc_stat /= 0 ) then |
430 |
+ |
thisStat = 0 |
431 |
+ |
return |
432 |
+ |
endif |
433 |
+ |
|
434 |
+ |
allocate(atid_Col(ncol),stat=alloc_stat) |
435 |
+ |
if (alloc_stat /= 0 ) then |
436 |
+ |
thisStat = 0 |
437 |
+ |
return |
438 |
+ |
endif |
439 |
+ |
|
440 |
+ |
allocate(rf_Row(ndim,nrow),stat=alloc_stat) |
441 |
+ |
if (alloc_stat /= 0 ) then |
442 |
+ |
thisStat = 0 |
443 |
+ |
return |
444 |
+ |
endif |
445 |
+ |
|
446 |
+ |
allocate(rf_Col(ndim,ncol),stat=alloc_stat) |
447 |
+ |
if (alloc_stat /= 0 ) then |
448 |
+ |
thisStat = 0 |
449 |
+ |
return |
450 |
+ |
endif |
451 |
+ |
|
452 |
+ |
|
453 |
+ |
#else |
454 |
+ |
|
455 |
+ |
allocate(atid(nlocal),stat=alloc_stat) |
456 |
+ |
if (alloc_stat /= 0 ) then |
457 |
+ |
thisStat = 0 |
458 |
+ |
return |
459 |
+ |
end if |
460 |
+ |
|
461 |
+ |
allocate(rf(ndim,nlocal),stat=alloc_stat) |
462 |
+ |
if (alloc_stat /= 0 ) then |
463 |
+ |
thisStat = 0 |
464 |
+ |
return |
465 |
+ |
endif |
466 |
+ |
|
467 |
+ |
#endif |
468 |
+ |
|
469 |
+ |
end subroutine setupGlobals |
470 |
+ |
|
471 |
+ |
subroutine freeGlobals() |
472 |
+ |
|
473 |
+ |
!We free in the opposite order in which we allocate in. |
474 |
+ |
#ifdef IS_MPI |
475 |
+ |
|
476 |
+ |
if (allocated(rf_Col)) deallocate(rf_Col) |
477 |
+ |
if (allocated(rf_Row)) deallocate(rf_Row) |
478 |
+ |
if (allocated(atid_Col)) deallocate(atid_Col) |
479 |
+ |
if (allocated(atid_Row)) deallocate(atid_Row) |
480 |
+ |
if (allocated(t_Temp)) deallocate(t_Temp) |
481 |
+ |
if (allocated(t_Col)) deallocate(t_Col) |
482 |
+ |
if (allocated(t_Row)) deallocate(t_Row) |
483 |
+ |
if (allocated(f_Temp)) deallocate(f_Temp) |
484 |
+ |
if (allocated(f_Col)) deallocate(f_Col) |
485 |
+ |
if (allocated(f_Row)) deallocate(f_Row) |
486 |
+ |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
487 |
+ |
if (allocated(pot_Col)) deallocate(pot_Col) |
488 |
+ |
if (allocated(pot_Row)) deallocate(pot_Row) |
489 |
+ |
if (allocated(A_Col)) deallocate(A_Col) |
490 |
+ |
if (allocated(A_Row)) deallocate(A_Row) |
491 |
+ |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
492 |
+ |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
493 |
+ |
if (allocated(q_Col)) deallocate(q_Col) |
494 |
+ |
if (allocated(q_Row)) deallocate(q_Row) |
495 |
+ |
|
496 |
+ |
#else |
497 |
+ |
|
498 |
+ |
if (allocated(rf)) deallocate(rf) |
499 |
+ |
if (allocated(atid)) deallocate(atid) |
500 |
+ |
|
501 |
+ |
#endif |
502 |
+ |
|
503 |
+ |
end subroutine freeGlobals |
504 |
+ |
|
505 |
|
end module simulation |