| 164 |
|
integer :: alloc_stat |
| 165 |
|
integer :: number_r, number_rho |
| 166 |
|
|
| 167 |
+ |
|
| 168 |
+ |
status = 0 |
| 169 |
|
if (EAMList%currentAddition == 0) then |
| 170 |
|
call handleError("init_EAM_FF","No members in EAMList") |
| 171 |
|
status = -1 |
| 172 |
|
return |
| 173 |
|
end if |
| 174 |
|
|
| 175 |
< |
|
| 174 |
< |
|
| 175 |
> |
|
| 176 |
|
do i = 1, EAMList%currentAddition |
| 177 |
|
|
| 178 |
|
! Build array of r values |
| 235 |
|
! EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i |
| 236 |
|
! end do |
| 237 |
|
!! Allocate arrays for force calculation |
| 238 |
< |
call allocateEAM(alloc_stat) |
| 239 |
< |
if (alloc_stat /= 0 ) then |
| 240 |
< |
status = -1 |
| 241 |
< |
return |
| 242 |
< |
endif |
| 243 |
< |
|
| 238 |
> |
|
| 239 |
> |
call allocateEAM(alloc_stat) |
| 240 |
> |
if (alloc_stat /= 0 ) then |
| 241 |
> |
write(*,*) "allocateEAM failed" |
| 242 |
> |
status = -1 |
| 243 |
> |
return |
| 244 |
> |
endif |
| 245 |
> |
|
| 246 |
|
end subroutine init_EAM_FF |
| 247 |
|
|
| 248 |
|
!! routine checks to see if array is allocated, deallocates array if allocated |
| 259 |
|
|
| 260 |
|
|
| 261 |
|
nlocal = getNlocal() |
| 262 |
< |
|
| 262 |
> |
status = 0 |
| 263 |
|
#ifdef IS_MPI |
| 264 |
|
nrow = getNrow(plan_row) |
| 265 |
|
ncol = getNcol(plan_col) |
