1 |
chuckv |
167 |
module simulation |
2 |
|
|
use definitions, ONLY :dp |
3 |
chuckv |
230 |
#ifdef IS_MPI |
4 |
|
|
use mpiSimulation |
5 |
|
|
#endif |
6 |
chuckv |
194 |
|
7 |
chuckv |
167 |
implicit none |
8 |
|
|
PRIVATE |
9 |
|
|
|
10 |
|
|
|
11 |
|
|
|
12 |
chuckv |
230 |
type, public :: simtype |
13 |
|
|
PRIVATE |
14 |
chuckv |
246 |
! SEQUENCE |
15 |
chuckv |
230 |
!! Number of particles on this processor |
16 |
|
|
integer :: nLRparticles |
17 |
|
|
!! Periodic Box |
18 |
|
|
real ( kind = dp ), dimension(3) :: box |
19 |
|
|
!! List Cutoff |
20 |
|
|
real ( kind = dp ) :: rlist = 0.0_dp |
21 |
|
|
!! Radial cutoff |
22 |
|
|
real ( kind = dp ) :: rcut = 0.0_dp |
23 |
|
|
!! List cutoff squared |
24 |
|
|
real ( kind = dp ) :: rlistsq = 0.0_dp |
25 |
|
|
!! Radial Cutoff squared |
26 |
|
|
real ( kind = dp ) :: rcutsq = 0.0_dp |
27 |
|
|
!! Radial Cutoff^6 |
28 |
|
|
real ( kind = dp ) :: rcut6 = 0.0_dp |
29 |
chuckv |
167 |
|
30 |
chuckv |
230 |
end type simtype |
31 |
chuckv |
222 |
|
32 |
chuckv |
230 |
type (simtype), public :: thisSim |
33 |
|
|
!! Tag for MPI calculations |
34 |
|
|
integer, allocatable, dimension(:) :: tag |
35 |
chuckv |
222 |
|
36 |
chuckv |
230 |
#ifdef IS_MPI |
37 |
|
|
integer, allocatable, dimension(:) :: tag_row |
38 |
|
|
integer, allocatable, dimension(:) :: tag_column |
39 |
|
|
#endif |
40 |
chuckv |
167 |
|
41 |
chuckv |
246 |
!! WARNING: use_pbc hardcoded, fixme |
42 |
|
|
logical :: use_pbc = .true. |
43 |
chuckv |
230 |
logical :: setSim = .false. |
44 |
chuckv |
247 |
|
45 |
|
|
!! array for saving previous positions for neighbor lists. |
46 |
chuckv |
246 |
real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
47 |
chuckv |
167 |
|
48 |
chuckv |
247 |
|
49 |
chuckv |
222 |
public :: check |
50 |
|
|
public :: save_nlist |
51 |
|
|
public :: wrap |
52 |
|
|
public :: getBox |
53 |
chuckv |
230 |
public :: getRcut |
54 |
chuckv |
246 |
public :: getRlist |
55 |
|
|
public :: getNlocal |
56 |
|
|
! public :: setRcut |
57 |
chuckv |
222 |
|
58 |
|
|
interface wrap |
59 |
|
|
module procedure wrap_1d |
60 |
|
|
module procedure wrap_3d |
61 |
|
|
end interface |
62 |
|
|
|
63 |
|
|
interface getBox |
64 |
|
|
module procedure getBox_3d |
65 |
|
|
module procedure getBox_dim |
66 |
|
|
end interface |
67 |
|
|
|
68 |
|
|
|
69 |
chuckv |
185 |
|
70 |
|
|
|
71 |
|
|
|
72 |
chuckv |
194 |
|
73 |
|
|
|
74 |
|
|
|
75 |
|
|
|
76 |
|
|
|
77 |
chuckv |
167 |
contains |
78 |
|
|
|
79 |
chuckv |
230 |
subroutine setSimulation(nLRParticles,box,rlist,rcut) |
80 |
|
|
integer, intent(in) :: nLRParticles |
81 |
mmeineke |
241 |
real(kind = dp ), intent(in), dimension(3) :: box |
82 |
chuckv |
230 |
real(kind = dp ), intent(in) :: rlist |
83 |
|
|
real(kind = dp ), intent(in) :: rcut |
84 |
chuckv |
167 |
|
85 |
chuckv |
230 |
if( setsim ) return ! simulation is already initialized |
86 |
|
|
setSim = .true. |
87 |
chuckv |
194 |
|
88 |
chuckv |
230 |
thisSim%nLRParticles = nLRParticles |
89 |
|
|
thisSim%box = box |
90 |
|
|
thisSim%rlist = rlist |
91 |
|
|
thisSim%rcut = rcut |
92 |
|
|
thisSim%rcutsq = rcut * rcut |
93 |
chuckv |
246 |
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
94 |
chuckv |
194 |
|
95 |
chuckv |
230 |
end subroutine setSimulation |
96 |
chuckv |
194 |
|
97 |
chuckv |
230 |
function getNparticles() result(nparticles) |
98 |
|
|
integer :: nparticles |
99 |
|
|
nparticles = thisSim%nLRparticles |
100 |
|
|
end function getNparticles |
101 |
chuckv |
194 |
|
102 |
|
|
|
103 |
chuckv |
167 |
subroutine change_box_size(new_box_size) |
104 |
|
|
real(kind=dp), dimension(3) :: new_box_size |
105 |
|
|
|
106 |
chuckv |
230 |
thisSim%box = new_box_size |
107 |
chuckv |
167 |
|
108 |
|
|
end subroutine change_box_size |
109 |
|
|
|
110 |
chuckv |
222 |
|
111 |
chuckv |
246 |
function getBox_3d() result(thisBox) |
112 |
chuckv |
222 |
real( kind = dp ), dimension(3) :: thisBox |
113 |
chuckv |
230 |
thisBox = thisSim%box |
114 |
chuckv |
222 |
end function getBox_3d |
115 |
|
|
|
116 |
|
|
function getBox_dim(dim) result(thisBox) |
117 |
|
|
integer, intent(in) :: dim |
118 |
|
|
real( kind = dp ) :: thisBox |
119 |
|
|
|
120 |
chuckv |
230 |
thisBox = thisSim%box(dim) |
121 |
chuckv |
222 |
end function getBox_dim |
122 |
|
|
|
123 |
chuckv |
246 |
subroutine check(q,update_nlist) |
124 |
|
|
real( kind = dp ), dimension(:,:) :: q |
125 |
chuckv |
222 |
integer :: i |
126 |
|
|
real( kind = DP ) :: dispmx |
127 |
|
|
logical, intent(out) :: update_nlist |
128 |
|
|
real( kind = DP ) :: dispmx_tmp |
129 |
chuckv |
246 |
real( kind = dp ) :: skin_thickness |
130 |
|
|
integer :: natoms |
131 |
|
|
|
132 |
|
|
natoms = thisSim%nLRparticles |
133 |
|
|
skin_thickness = thisSim%rlist |
134 |
chuckv |
222 |
dispmx = 0.0E0_DP |
135 |
|
|
!! calculate the largest displacement of any atom in any direction |
136 |
|
|
|
137 |
|
|
#ifdef MPI |
138 |
|
|
dispmx_tmp = 0.0E0_DP |
139 |
|
|
do i = 1, nlocal |
140 |
|
|
dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
141 |
|
|
dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
142 |
|
|
dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
143 |
|
|
end do |
144 |
|
|
call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
145 |
|
|
mpi_max,mpi_comm_world,mpi_err) |
146 |
|
|
#else |
147 |
|
|
do i = 1, natoms |
148 |
|
|
dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
149 |
|
|
dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
150 |
|
|
dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
151 |
|
|
end do |
152 |
|
|
#endif |
153 |
|
|
|
154 |
|
|
!! a conservative test of list skin crossings |
155 |
|
|
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
156 |
|
|
|
157 |
|
|
update_nlist = (dispmx.gt.(skin_thickness)) |
158 |
|
|
|
159 |
|
|
end subroutine check |
160 |
|
|
|
161 |
chuckv |
230 |
subroutine save_nlist(q) |
162 |
|
|
real(kind = dp ), dimension(:,:), intent(in) :: q |
163 |
|
|
integer :: list_size |
164 |
|
|
|
165 |
chuckv |
222 |
|
166 |
chuckv |
230 |
list_size = size(q) |
167 |
|
|
|
168 |
|
|
if (.not. allocated(q0)) then |
169 |
|
|
allocate(q0(3,list_size)) |
170 |
chuckv |
246 |
else if( list_size > size(q0)) then |
171 |
chuckv |
230 |
deallocate(q0) |
172 |
|
|
allocate(q0(3,list_size)) |
173 |
|
|
endif |
174 |
|
|
|
175 |
|
|
q0 = q |
176 |
|
|
|
177 |
chuckv |
222 |
end subroutine save_nlist |
178 |
|
|
|
179 |
|
|
|
180 |
|
|
function wrap_1d(r,dim) result(this_wrap) |
181 |
|
|
|
182 |
|
|
|
183 |
|
|
real( kind = DP ) :: r |
184 |
|
|
real( kind = DP ) :: this_wrap |
185 |
|
|
integer :: dim |
186 |
|
|
|
187 |
|
|
if (use_pbc) then |
188 |
|
|
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
189 |
chuckv |
230 |
this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim)) |
190 |
chuckv |
222 |
else |
191 |
|
|
this_wrap = r |
192 |
|
|
endif |
193 |
|
|
|
194 |
|
|
return |
195 |
|
|
end function wrap_1d |
196 |
|
|
|
197 |
chuckv |
246 |
function wrap_3d(r) result(this_wrap) |
198 |
chuckv |
222 |
real( kind = dp ), dimension(3), intent(in) :: r |
199 |
|
|
real( kind = dp ), dimension(3) :: this_wrap |
200 |
|
|
|
201 |
|
|
|
202 |
|
|
if (use_pbc) then |
203 |
|
|
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
204 |
chuckv |
246 |
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
205 |
chuckv |
222 |
else |
206 |
|
|
this_wrap = r |
207 |
|
|
endif |
208 |
|
|
end function wrap_3d |
209 |
|
|
|
210 |
chuckv |
246 |
|
211 |
|
|
|
212 |
chuckv |
230 |
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
213 |
|
|
real( kind = dp ), intent(out) :: thisrcut |
214 |
|
|
real( kind = dp ), intent(out), optional :: rcut2 |
215 |
chuckv |
246 |
real( kind = dp ), intent(out), optional :: rcut6 |
216 |
chuckv |
230 |
integer, optional :: status |
217 |
|
|
|
218 |
|
|
if (present(status)) status = 0 |
219 |
|
|
|
220 |
|
|
if (.not.setSim ) then |
221 |
|
|
if (present(status)) status = -1 |
222 |
|
|
return |
223 |
|
|
end if |
224 |
|
|
|
225 |
chuckv |
246 |
thisrcut = thisSim%rcut |
226 |
|
|
if(present(rcut2)) rcut2 = thisSim%rcutsq |
227 |
|
|
if(present(rcut2)) rcut6 = thisSim%rcut6 |
228 |
chuckv |
230 |
|
229 |
|
|
end subroutine getRcut |
230 |
chuckv |
222 |
|
231 |
chuckv |
246 |
|
232 |
|
|
|
233 |
|
|
|
234 |
|
|
subroutine getRlist(thisrlist,rlist2,status) |
235 |
|
|
real( kind = dp ), intent(out) :: thisrlist |
236 |
|
|
real( kind = dp ), intent(out), optional :: rlist2 |
237 |
chuckv |
240 |
|
238 |
chuckv |
246 |
integer, optional :: status |
239 |
chuckv |
240 |
|
240 |
chuckv |
246 |
if (present(status)) status = 0 |
241 |
chuckv |
240 |
|
242 |
chuckv |
246 |
if (.not.setSim ) then |
243 |
|
|
if (present(status)) status = -1 |
244 |
|
|
return |
245 |
|
|
end if |
246 |
|
|
|
247 |
|
|
thisrlist = thisSim%rlist |
248 |
|
|
if(present(rlist2)) rlist2 = thisSim%rlistsq |
249 |
|
|
|
250 |
|
|
end subroutine getRlist |
251 |
|
|
|
252 |
|
|
|
253 |
|
|
|
254 |
|
|
pure function getNlocal() result(nlocal) |
255 |
|
|
integer :: nlocal |
256 |
|
|
nlocal = thisSim%nLRparticles |
257 |
|
|
end function getNlocal |
258 |
|
|
|
259 |
|
|
|
260 |
|
|
|
261 |
chuckv |
167 |
end module simulation |