6 |
|
use force_globals |
7 |
|
use vector_class |
8 |
|
use atype_module |
9 |
– |
use lj |
9 |
|
#ifdef IS_MPI |
10 |
|
use mpiSimulation |
11 |
|
#endif |
104 |
|
|
105 |
|
call InitializeForceGlobals(natoms, thisStat) |
106 |
|
if (thisStat /= 0) then |
107 |
+ |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
108 |
|
status = -1 |
109 |
|
return |
110 |
|
endif |
111 |
|
|
112 |
|
call InitializeSimGlobals(thisStat) |
113 |
|
if (thisStat /= 0) then |
114 |
+ |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
115 |
|
status = -1 |
116 |
|
return |
117 |
|
endif |
169 |
|
enddo |
170 |
|
#endif |
171 |
|
|
171 |
– |
!! Create neighbor lists |
172 |
– |
call expandNeighborList(nComponents, thisStat) |
173 |
– |
if (thisStat /= 0) then |
174 |
– |
status = -1 |
175 |
– |
return |
176 |
– |
endif |
172 |
|
|
173 |
|
|
174 |
|
do i = 1, nExcludes_Local |
179 |
|
do i = 1, nExcludes_Global |
180 |
|
excludesGlobal(i) = CexcludesGlobal(i) |
181 |
|
enddo |
182 |
< |
|
182 |
> |
|
183 |
|
if (status == 0) simulation_setup_complete = .true. |
184 |
|
|
185 |
|
end subroutine SimulationSetup |
191 |
|
thisSim%box = new_box_size |
192 |
|
box = thisSim%box |
193 |
|
|
199 |
– |
smallest = 1 |
200 |
– |
do i = 2, 3 |
201 |
– |
if (new_box_size(i) .lt. new_box_size(smallest)) smallest = i |
202 |
– |
end do |
203 |
– |
if (thisSim%rcut .gt. 0.5_dp * new_box_size(smallest)) & |
204 |
– |
call setRcut(0.5_dp * new_box_size(smallest), status) |
194 |
|
return |
195 |
|
end subroutine setBox_3d |
196 |
|
|
199 |
|
real(kind=dp) :: new_box_size |
200 |
|
thisSim%box(dim) = new_box_size |
201 |
|
box(dim) = thisSim%box(dim) |
213 |
– |
if (thisSim%rcut .gt. 0.5_dp * new_box_size) & |
214 |
– |
call setRcut(0.5_dp * new_box_size, status) |
202 |
|
end subroutine setBox_1d |
203 |
|
|
204 |
|
subroutine setRcut(new_rcut, status) |
207 |
|
thisSim%rcut = new_rcut |
208 |
|
rcut2 = thisSim%rcut * thisSim%rcut |
209 |
|
rcut6 = rcut2 * rcut2 * rcut2 |
223 |
– |
myStatus = 0 |
224 |
– |
call LJ_new_rcut(new_rcut, myStatus) |
225 |
– |
if (myStatus .ne. 0) then |
226 |
– |
write(default_error, *) 'LJ module refused our rcut!' |
227 |
– |
status = -1 |
228 |
– |
return |
229 |
– |
endif |
210 |
|
status = 0 |
211 |
|
return |
212 |
|
end subroutine setRcut |