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 |
gezelter |
319 |
|
270 |
chuckv |
318 |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
271 |
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if (alloc_stat /= 0 ) then |
272 |
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thisStat = 0 |
273 |
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return |
274 |
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endif |
275 |
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276 |
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|
277 |
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allocate(A_row(9,nrow),stat=alloc_stat) |
278 |
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if (alloc_stat /= 0 ) then |
279 |
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thisStat = 0 |
280 |
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return |
281 |
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endif |
282 |
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283 |
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284 |
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allocate(A_Col(9,ncol),stat=alloc_stat) |
285 |
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if (alloc_stat /= 0 ) then |
286 |
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thisStat = 0 |
287 |
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return |
288 |
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endif |
289 |
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290 |
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|
291 |
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allocate(pot_row(nrow),stat=alloc_stat) |
292 |
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if (alloc_stat /= 0 ) then |
293 |
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thisStat = 0 |
294 |
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return |
295 |
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endif |
296 |
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|
297 |
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allocate(pot_Col(ncol),stat=alloc_stat) |
298 |
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if (alloc_stat /= 0 ) then |
299 |
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thisStat = 0 |
300 |
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return |
301 |
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endif |
302 |
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|
303 |
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allocate(pot_Temp(nlocal),stat=alloc_stat) |
304 |
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if (alloc_stat /= 0 ) then |
305 |
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thisStat = 0 |
306 |
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return |
307 |
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endif |
308 |
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|
309 |
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allocate(f_Row(ndim,nrow),stat=alloc_stat) |
310 |
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if (alloc_stat /= 0 ) then |
311 |
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thisStat = 0 |
312 |
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return |
313 |
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endif |
314 |
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|
315 |
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allocate(f_Col(ndim,ncol),stat=alloc_stat) |
316 |
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if (alloc_stat /= 0 ) then |
317 |
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thisStat = 0 |
318 |
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return |
319 |
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endif |
320 |
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|
321 |
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allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
322 |
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if (alloc_stat /= 0 ) then |
323 |
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thisStat = 0 |
324 |
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return |
325 |
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endif |
326 |
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|
327 |
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allocate(t_Row(ndim,nrow),stat=alloc_stat) |
328 |
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if (alloc_stat /= 0 ) then |
329 |
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thisStat = 0 |
330 |
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return |
331 |
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endif |
332 |
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|
333 |
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allocate(t_Col(ndim,ncol),stat=alloc_stat) |
334 |
|
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if (alloc_stat /= 0 ) then |
335 |
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thisStat = 0 |
336 |
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return |
337 |
|
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endif |
338 |
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|
339 |
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allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
340 |
|
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if (alloc_stat /= 0 ) then |
341 |
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thisStat = 0 |
342 |
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return |
343 |
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endif |
344 |
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|
345 |
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allocate(atid_Row(nrow),stat=alloc_stat) |
346 |
|
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if (alloc_stat /= 0 ) then |
347 |
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thisStat = 0 |
348 |
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return |
349 |
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endif |
350 |
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|
351 |
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allocate(atid_Col(ncol),stat=alloc_stat) |
352 |
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if (alloc_stat /= 0 ) then |
353 |
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thisStat = 0 |
354 |
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return |
355 |
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endif |
356 |
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|
357 |
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#else |
358 |
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|
359 |
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allocate(atid(nlocal),stat=alloc_stat) |
360 |
|
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if (alloc_stat /= 0 ) then |
361 |
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thisStat = 0 |
362 |
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return |
363 |
|
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end if |
364 |
|
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#endif |
365 |
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|
366 |
chuckv |
315 |
end subroutine setupGlobals |
367 |
gezelter |
317 |
|
368 |
chuckv |
318 |
subroutine freeGlobals() |
369 |
|
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|
370 |
|
|
!We free in the opposite order in which we allocate in. |
371 |
|
|
#ifdef IS_MPI |
372 |
|
|
|
373 |
|
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if (allocated(atid_Col)) deallocate(atid_Col) |
374 |
|
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if (allocated(atid_Row)) deallocate(atid_Row) |
375 |
|
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if (allocated(t_Temp)) deallocate(t_Temp) |
376 |
|
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if (allocated(t_Col)) deallocate(t_Col) |
377 |
|
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if (allocated(t_Row)) deallocate(t_Row) |
378 |
|
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if (allocated(f_Temp)) deallocate(f_Temp) |
379 |
|
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if (allocated(f_Col)) deallocate(f_Col) |
380 |
|
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if (allocated(f_Row)) deallocate(f_Row) |
381 |
|
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if (allocated(pot_Temp)) deallocate(pot_Temp) |
382 |
|
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if (allocated(pot_Col)) deallocate(pot_Col) |
383 |
|
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if (allocated(pot_Row)) deallocate(pot_Row) |
384 |
|
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if (allocated(A_Col)) deallocate(A_Col) |
385 |
|
|
if (allocated(A_Row)) deallocate(A_Row) |
386 |
|
|
if (allocated(u_l_Col)) deallocate(u_l_Col) |
387 |
|
|
if (allocated(u_l_Row)) deallocate(u_l_Row) |
388 |
|
|
if (allocated(q_Col)) deallocate(q_Col) |
389 |
|
|
if (allocated(q_Row)) deallocate(q_Row) |
390 |
|
|
|
391 |
|
|
#else |
392 |
|
|
|
393 |
|
|
if (allocated(atid)) deallocate(atid) |
394 |
|
|
|
395 |
|
|
#endif |
396 |
|
|
|
397 |
|
|
|
398 |
|
|
end subroutine freeGlobals |
399 |
|
|
|
400 |
|
|
|
401 |
|
|
|
402 |
|
|
|
403 |
gezelter |
317 |
|
404 |
chuckv |
306 |
subroutine initForce_Modules(thisStat) |
405 |
|
|
integer, intent(out) :: thisStat |
406 |
|
|
integer :: my_status |
407 |
|
|
|
408 |
|
|
thisStat = 0 |
409 |
gezelter |
317 |
call init_lj_FF(my_status) |
410 |
chuckv |
306 |
if (my_status /= 0) then |
411 |
|
|
thisStat = -1 |
412 |
|
|
return |
413 |
|
|
end if |
414 |
gezelter |
317 |
|
415 |
chuckv |
306 |
end subroutine initForce_Modules |
416 |
gezelter |
317 |
|
417 |
chuckv |
306 |
end module forceGlobals |