| 1 |
chuckv |
306 |
module forceGlobals |
| 2 |
gezelter |
317 |
|
| 3 |
gezelter |
309 |
use definitions |
| 4 |
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use simulation |
| 5 |
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use atype_typedefs |
| 6 |
gezelter |
317 |
use vector_class |
| 7 |
gezelter |
309 |
#ifdef IS_MPI |
| 8 |
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use mpiSimulation |
| 9 |
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#endif |
| 10 |
gezelter |
317 |
|
| 11 |
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logical, save :: atype_vector_initialized = .false. |
| 12 |
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logical, save :: ff_initialized = .false. |
| 13 |
chuckv |
318 |
|
| 14 |
gezelter |
317 |
|
| 15 |
chuckv |
306 |
#ifdef IS_MPI |
| 16 |
gezelter |
317 |
real( kind = dp ), allocatable, dimension(:,:) :: q_Row |
| 17 |
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real( kind = dp ), allocatable, dimension(:,:) :: q_Col |
| 18 |
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real( kind = dp ), allocatable, dimension(:,:) :: u_l_Row |
| 19 |
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real( kind = dp ), allocatable, dimension(:,:) :: u_l_Col |
| 20 |
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real( kind = dp ), allocatable, dimension(:,:) :: A_Row |
| 21 |
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real( kind = dp ), allocatable, dimension(:,:) :: A_Col |
| 22 |
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| 23 |
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real( kind = dp ), allocatable, dimension(:) :: pot_Row |
| 24 |
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real( kind = dp ), allocatable, dimension(:) :: pot_Col |
| 25 |
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real( kind = dp ), allocatable, dimension(:) :: pot_Temp |
| 26 |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Row |
| 27 |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Col |
| 28 |
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real( kind = dp ), allocatable, dimension(:,:) :: f_Temp |
| 29 |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Row |
| 30 |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Col |
| 31 |
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real( kind = dp ), allocatable, dimension(:,:) :: t_Temp |
| 32 |
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integer, allocatable, dimension(:) :: atid_Row |
| 33 |
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integer, allocatable, dimension(:) :: atid_Col |
| 34 |
chuckv |
306 |
#else |
| 35 |
gezelter |
317 |
integer, allocatable, dimension(:) :: atid |
| 36 |
chuckv |
306 |
#endif |
| 37 |
gezelter |
317 |
|
| 38 |
gezelter |
309 |
real(kind = dp) :: pot = 0.0_dp |
| 39 |
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real(kind = dp), dimension(9) :: tau_Temp = 0.0_dp |
| 40 |
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real(kind = dp) :: virial_Temp = 0.0_dp |
| 41 |
gezelter |
317 |
|
| 42 |
chuckv |
306 |
public :: new_atype |
| 43 |
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public :: init_FF |
| 44 |
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| 45 |
gezelter |
317 |
contains |
| 46 |
chuckv |
306 |
|
| 47 |
gezelter |
317 |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
| 48 |
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lj_epsilon, lj_sigma, & |
| 49 |
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dipole_moment, & |
| 50 |
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sticky_w0, sticky_v0, & |
| 51 |
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GB_sigma, GB_l2b_ratio, GB_eps, GB_eps_ratio, GB_mu, GB_nu, & |
| 52 |
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status) |
| 53 |
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| 54 |
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real( kind = dp ), intent(in) :: lj_epsilon |
| 55 |
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real( kind = dp ), intent(in) :: lj_sigma |
| 56 |
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real( kind = dp ), intent(in) :: sticky_w0 |
| 57 |
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real( kind = dp ), intent(in) :: sticky_v0 |
| 58 |
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real( kind = dp ), intent(in) :: dipole_moment |
| 59 |
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real( kind = dp ), intent(in) :: GB_sigma, GB_l2b_ratio, GB_eps |
| 60 |
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real( kind = dp ), intent(in) :: GB_eps_ratio, GB_mu, GB_nu |
| 61 |
chuckv |
306 |
|
| 62 |
gezelter |
317 |
integer, intent(in) :: c_ident |
| 63 |
chuckv |
306 |
integer, intent(out) :: status |
| 64 |
gezelter |
317 |
integer, intent(in) :: is_Sticky |
| 65 |
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integer, intent(in) :: is_DP |
| 66 |
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integer, intent(in) :: is_GB |
| 67 |
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integer, intent(in) :: is_LJ |
| 68 |
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integer :: me |
| 69 |
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logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
| 70 |
chuckv |
306 |
|
| 71 |
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status = 0 |
| 72 |
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| 73 |
gezelter |
317 |
if (.not.atype_vector_initialized) then |
| 74 |
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!! There are 16 properties to worry about for now. |
| 75 |
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!! Fix this if needed for more atomic properties |
| 76 |
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atypes = initialize(16) |
| 77 |
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if (.not.associated(atypes)) then |
| 78 |
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status = -1 |
| 79 |
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return |
| 80 |
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endif |
| 81 |
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endif |
| 82 |
chuckv |
306 |
|
| 83 |
gezelter |
317 |
me = addElement(atypes) |
| 84 |
chuckv |
306 |
|
| 85 |
gezelter |
317 |
call setElementProperty(atypes, me, "c_ident", c_ident) |
| 86 |
chuckv |
306 |
|
| 87 |
gezelter |
317 |
l_is_LJ = (is_LJ .ne. 0) |
| 88 |
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l_is_DP = (is_DP .ne. 0) |
| 89 |
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l_is_Sticky = (is_Sticky .ne. 0) |
| 90 |
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l_is_GB = (is_GB .ne. 0) |
| 91 |
gezelter |
309 |
|
| 92 |
gezelter |
317 |
call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
| 93 |
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call setElementProperty(atypes, me, "is_DP", l_is_DP) |
| 94 |
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call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
| 95 |
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call setElementProperty(atypes, me, "is_GB", l_is_GB) |
| 96 |
chuckv |
306 |
|
| 97 |
gezelter |
317 |
if (l_is_LJ) then |
| 98 |
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call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
| 99 |
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call setElementProperty(atypes, me, "lj_epsilon", lj_epsilon) |
| 100 |
chuckv |
306 |
endif |
| 101 |
gezelter |
317 |
if (l_is_DP) then |
| 102 |
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call setElementProperty(atypes, me, "dipole_moment", dipole_moment) |
| 103 |
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endif |
| 104 |
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if (l_is_Sticky) then |
| 105 |
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call setElementProperty(atypes, me, "sticky_w0", sticky_w0) |
| 106 |
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call setElementProperty(atypes, me, "sticky_v0", sticky_v0) |
| 107 |
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endif |
| 108 |
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if (l_is_GB) then |
| 109 |
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call setElementProperty(atypes, me, "GB_sigma", GB_sigma) |
| 110 |
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call setElementProperty(atypes, me, "GB_l2b_ratio", GB_l2b_ratio) |
| 111 |
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call setElementProperty(atypes, me, "GB_eps", GB_eps) |
| 112 |
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call setElementProperty(atypes, me, "GB_eps_ratio", GB_eps_ratio) |
| 113 |
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call setElementProperty(atypes, me, "GB_mu", GB_mu) |
| 114 |
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call setElementProperty(atypes, me, "GB_nu", GB_nu) |
| 115 |
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endif |
| 116 |
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| 117 |
chuckv |
306 |
end subroutine new_atype |
| 118 |
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| 119 |
gezelter |
317 |
|
| 120 |
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subroutine init_FF(nComponents, c_idents, nExcludes, excludesLocal, status) |
| 121 |
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!! Number of components in c_idents array |
| 122 |
chuckv |
306 |
integer, intent(inout) :: nComponents |
| 123 |
gezelter |
317 |
!! Array of identities nComponents long corresponding to |
| 124 |
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!! ljatype ident. |
| 125 |
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integer, dimension(nComponents),intent(inout) :: c_idents |
| 126 |
chuckv |
306 |
integer :: nExcludes |
| 127 |
gezelter |
309 |
integer, dimension(nExcludes),intent(inout) :: excludesLocal |
| 128 |
gezelter |
317 |
!! Result status, success = 0, error = -1 |
| 129 |
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integer, intent(out) :: status |
| 130 |
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integer :: i, me, thisStat |
| 131 |
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integer :: myNode |
| 132 |
chuckv |
306 |
|
| 133 |
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#ifdef IS_MPI |
| 134 |
gezelter |
317 |
integer, allocatable, dimension(:) :: c_idents_Row |
| 135 |
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integer, allocatable, dimension(:) :: c_idents_Col |
| 136 |
chuckv |
306 |
integer :: nrow |
| 137 |
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integer :: ncol |
| 138 |
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#endif |
| 139 |
gezelter |
317 |
|
| 140 |
chuckv |
306 |
status = 0 |
| 141 |
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| 142 |
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| 143 |
gezelter |
317 |
#ifdef IS_MPI |
| 144 |
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! We can only set up forces if mpiSimulation has been setup. |
| 145 |
chuckv |
306 |
if (.not. isMPISimSet()) then |
| 146 |
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write(default_error,*) "MPI is not set" |
| 147 |
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status = -1 |
| 148 |
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return |
| 149 |
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endif |
| 150 |
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nrow = getNrow(plan_row) |
| 151 |
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ncol = getNcol(plan_col) |
| 152 |
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mynode = getMyNode() |
| 153 |
gezelter |
317 |
|
| 154 |
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allocate(c_idents_Row(nrow),stat=alloc_stat) |
| 155 |
chuckv |
306 |
if (alloc_stat /= 0 ) then |
| 156 |
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status = -1 |
| 157 |
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return |
| 158 |
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endif |
| 159 |
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| 160 |
gezelter |
317 |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
| 161 |
chuckv |
306 |
if (alloc_stat /= 0 ) then |
| 162 |
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status = -1 |
| 163 |
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return |
| 164 |
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endif |
| 165 |
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| 166 |
gezelter |
317 |
call gather(c_idents, c_idents_Row, plan_row) |
| 167 |
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call gather(c_idents, c_idents_Col, plan_col) |
| 168 |
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| 169 |
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allocate(atid_Row(nrow),stat=alloc_stat) |
| 170 |
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if (alloc_stat /= 0 ) then |
| 171 |
chuckv |
306 |
status = -1 |
| 172 |
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return |
| 173 |
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endif |
| 174 |
gezelter |
317 |
|
| 175 |
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allocate(atid_Col(ncol),stat=alloc_stat) |
| 176 |
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if (alloc_stat /= 0 ) then |
| 177 |
chuckv |
306 |
status = -1 |
| 178 |
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return |
| 179 |
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endif |
| 180 |
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| 181 |
gezelter |
317 |
do i = 1, nrow |
| 182 |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
| 183 |
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atid_Row(i) = me |
| 184 |
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enddo |
| 185 |
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| 186 |
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do i = 1, ncol |
| 187 |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
| 188 |
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atid_Col(i) = me |
| 189 |
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enddo |
| 190 |
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| 191 |
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!! free temporary ident arrays |
| 192 |
chuckv |
306 |
if (allocated(identCol)) then |
| 193 |
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deallocate(identCol) |
| 194 |
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end if |
| 195 |
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if (allocated(identCol)) then |
| 196 |
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deallocate(identRow) |
| 197 |
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endif |
| 198 |
gezelter |
317 |
|
| 199 |
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#else |
| 200 |
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do i = 1, nComponents |
| 201 |
chuckv |
306 |
|
| 202 |
gezelter |
317 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
| 203 |
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atid(i) = me |
| 204 |
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| 205 |
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enddo |
| 206 |
chuckv |
306 |
#endif |
| 207 |
gezelter |
317 |
|
| 208 |
chuckv |
306 |
call initForce_Modules(thisStat) |
| 209 |
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if (thisStat /= 0) then |
| 210 |
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status = -1 |
| 211 |
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return |
| 212 |
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endif |
| 213 |
gezelter |
317 |
|
| 214 |
|
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!! Create neighbor lists |
| 215 |
chuckv |
306 |
call expandList(thisStat) |
| 216 |
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if (thisStat /= 0) then |
| 217 |
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status = -1 |
| 218 |
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return |
| 219 |
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endif |
| 220 |
gezelter |
317 |
|
| 221 |
chuckv |
315 |
call setupGlobals(thisStat) |
| 222 |
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if (thisStat /= 0) then |
| 223 |
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status = -1 |
| 224 |
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return |
| 225 |
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endif |
| 226 |
gezelter |
309 |
|
| 227 |
gezelter |
317 |
ff_initialized = .true. |
| 228 |
gezelter |
309 |
|
| 229 |
gezelter |
317 |
|
| 230 |
chuckv |
306 |
end subroutine init_FF |
| 231 |
gezelter |
317 |
|
| 232 |
chuckv |
315 |
subroutine setupGlobals(thisStat) |
| 233 |
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integer, intent(out) :: thisStat |
| 234 |
chuckv |
318 |
integer :: nrow |
| 235 |
|
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integer :: ncol |
| 236 |
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integer :: nlocal |
| 237 |
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integer :: ndim = 3 |
| 238 |
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integer :: alloc_stat |
| 239 |
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| 240 |
|
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thisStat = 0 |
| 241 |
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| 242 |
|
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#ifdef IS_MPI |
| 243 |
|
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nrow = getNrow(plan_row) |
| 244 |
|
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ncol = getNcol(plan_col) |
| 245 |
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#endif |
| 246 |
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nlocal = getNlocal() |
| 247 |
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| 248 |
|
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call freeGlobals() |
| 249 |
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| 250 |
|
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allocate(q_Row(ndim,nrow),stat=alloc_stat) |
| 251 |
|
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if (alloc_stat /= 0 ) then |
| 252 |
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thisStat = 0 |
| 253 |
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return |
| 254 |
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endif |
| 255 |
gezelter |
317 |
|
| 256 |
chuckv |
318 |
|
| 257 |
|
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allocate(q_Col(ndim,ncol),stat=alloc_stat) |
| 258 |
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if (alloc_stat /= 0 ) then |
| 259 |
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thisStat = 0 |
| 260 |
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return |
| 261 |
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endif |
| 262 |
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| 263 |
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| 264 |
|
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allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
| 265 |
|
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if (alloc_stat /= 0 ) then |
| 266 |
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thisStat = 0 |
| 267 |
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return |
| 268 |
|
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endif |
| 269 |
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| 270 |
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| 271 |
|
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allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
| 272 |
|
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if (alloc_stat /= 0 ) then |
| 273 |
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thisStat = 0 |
| 274 |
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return |
| 275 |
|
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endif |
| 276 |
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| 277 |
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| 278 |
|
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allocate(A_row(9,nrow),stat=alloc_stat) |
| 279 |
|
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if (alloc_stat /= 0 ) then |
| 280 |
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thisStat = 0 |
| 281 |
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return |
| 282 |
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endif |
| 283 |
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| 284 |
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| 285 |
|
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allocate(A_Col(9,ncol),stat=alloc_stat) |
| 286 |
|
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if (alloc_stat /= 0 ) then |
| 287 |
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thisStat = 0 |
| 288 |
|
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return |
| 289 |
|
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endif |
| 290 |
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| 291 |
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| 292 |
|
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allocate(pot_row(nrow),stat=alloc_stat) |
| 293 |
|
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if (alloc_stat /= 0 ) then |
| 294 |
|
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thisStat = 0 |
| 295 |
|
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return |
| 296 |
|
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endif |
| 297 |
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| 298 |
|
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allocate(pot_Col(ncol),stat=alloc_stat) |
| 299 |
|
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if (alloc_stat /= 0 ) then |
| 300 |
|
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thisStat = 0 |
| 301 |
|
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return |
| 302 |
|
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endif |
| 303 |
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|
| 304 |
|
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allocate(pot_Temp(nlocal),stat=alloc_stat) |
| 305 |
|
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if (alloc_stat /= 0 ) then |
| 306 |
|
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thisStat = 0 |
| 307 |
|
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return |
| 308 |
|
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endif |
| 309 |
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|
| 310 |
|
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allocate(f_Row(ndim,nrow),stat=alloc_stat) |
| 311 |
|
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if (alloc_stat /= 0 ) then |
| 312 |
|
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thisStat = 0 |
| 313 |
|
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return |
| 314 |
|
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endif |
| 315 |
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|
| 316 |
|
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allocate(f_Col(ndim,ncol),stat=alloc_stat) |
| 317 |
|
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if (alloc_stat /= 0 ) then |
| 318 |
|
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thisStat = 0 |
| 319 |
|
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return |
| 320 |
|
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endif |
| 321 |
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|
| 322 |
|
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allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
| 323 |
|
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if (alloc_stat /= 0 ) then |
| 324 |
|
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thisStat = 0 |
| 325 |
|
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return |
| 326 |
|
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endif |
| 327 |
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| 328 |
|
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allocate(t_Row(ndim,nrow),stat=alloc_stat) |
| 329 |
|
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if (alloc_stat /= 0 ) then |
| 330 |
|
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thisStat = 0 |
| 331 |
|
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return |
| 332 |
|
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endif |
| 333 |
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| 334 |
|
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allocate(t_Col(ndim,ncol),stat=alloc_stat) |
| 335 |
|
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if (alloc_stat /= 0 ) then |
| 336 |
|
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thisStat = 0 |
| 337 |
|
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return |
| 338 |
|
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endif |
| 339 |
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| 340 |
|
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allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
| 341 |
|
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if (alloc_stat /= 0 ) then |
| 342 |
|
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thisStat = 0 |
| 343 |
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return |
| 344 |
|
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endif |
| 345 |
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| 346 |
|
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allocate(atid_Row(nrow),stat=alloc_stat) |
| 347 |
|
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if (alloc_stat /= 0 ) then |
| 348 |
|
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thisStat = 0 |
| 349 |
|
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return |
| 350 |
|
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endif |
| 351 |
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|
| 352 |
|
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allocate(atid_Col(ncol),stat=alloc_stat) |
| 353 |
|
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if (alloc_stat /= 0 ) then |
| 354 |
|
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thisStat = 0 |
| 355 |
|
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return |
| 356 |
|
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endif |
| 357 |
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|
| 358 |
|
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#else |
| 359 |
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|
|
| 360 |
|
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allocate(atid(nlocal),stat=alloc_stat) |
| 361 |
|
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if (alloc_stat /= 0 ) then |
| 362 |
|
|
thisStat = 0 |
| 363 |
|
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return |
| 364 |
|
|
end if |
| 365 |
|
|
#endif |
| 366 |
|
|
|
| 367 |
chuckv |
315 |
end subroutine setupGlobals |
| 368 |
gezelter |
317 |
|
| 369 |
chuckv |
318 |
subroutine freeGlobals() |
| 370 |
|
|
|
| 371 |
|
|
!We free in the opposite order in which we allocate in. |
| 372 |
|
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#ifdef IS_MPI |
| 373 |
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| 374 |
|
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if (allocated(atid_Col)) deallocate(atid_Col) |
| 375 |
|
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if (allocated(atid_Row)) deallocate(atid_Row) |
| 376 |
|
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if (allocated(t_Temp)) deallocate(t_Temp) |
| 377 |
|
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if (allocated(t_Col)) deallocate(t_Col) |
| 378 |
|
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if (allocated(t_Row)) deallocate(t_Row) |
| 379 |
|
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if (allocated(f_Temp)) deallocate(f_Temp) |
| 380 |
|
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if (allocated(f_Col)) deallocate(f_Col) |
| 381 |
|
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if (allocated(f_Row)) deallocate(f_Row) |
| 382 |
|
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if (allocated(pot_Temp)) deallocate(pot_Temp) |
| 383 |
|
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if (allocated(pot_Col)) deallocate(pot_Col) |
| 384 |
|
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if (allocated(pot_Row)) deallocate(pot_Row) |
| 385 |
|
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if (allocated(A_Col)) deallocate(A_Col) |
| 386 |
|
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if (allocated(A_Row)) deallocate(A_Row) |
| 387 |
|
|
if (allocated(u_l_Col)) deallocate(u_l_Col) |
| 388 |
|
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if (allocated(u_l_Row)) deallocate(u_l_Row) |
| 389 |
|
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if (allocated(q_Col)) deallocate(q_Col) |
| 390 |
|
|
if (allocated(q_Row)) deallocate(q_Row) |
| 391 |
|
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|
| 392 |
|
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#else |
| 393 |
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|
| 394 |
|
|
if (allocated(atid)) deallocate(atid) |
| 395 |
|
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|
| 396 |
|
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#endif |
| 397 |
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| 398 |
|
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|
| 399 |
|
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end subroutine freeGlobals |
| 400 |
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|
| 401 |
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|
| 402 |
|
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|
| 403 |
|
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|
| 404 |
gezelter |
317 |
|
| 405 |
chuckv |
306 |
subroutine initForce_Modules(thisStat) |
| 406 |
|
|
integer, intent(out) :: thisStat |
| 407 |
|
|
integer :: my_status |
| 408 |
|
|
|
| 409 |
|
|
thisStat = 0 |
| 410 |
gezelter |
317 |
call init_lj_FF(my_status) |
| 411 |
chuckv |
306 |
if (my_status /= 0) then |
| 412 |
|
|
thisStat = -1 |
| 413 |
|
|
return |
| 414 |
|
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end if |
| 415 |
gezelter |
317 |
|
| 416 |
chuckv |
306 |
end subroutine initForce_Modules |
| 417 |
gezelter |
317 |
|
| 418 |
chuckv |
306 |
end module forceGlobals |
