| 695 |
|
iinterface = 0 |
| 696 |
|
|
| 697 |
|
!new stuff here |
| 698 |
+ |
#ifdef MPI |
| 699 |
+ |
if (print_vac) then |
| 700 |
+ |
|
| 701 |
+ |
endif |
| 702 |
|
|
| 703 |
< |
if (print_vac) then |
| 704 |
< |
vac_unit = next_unit() |
| 705 |
< |
vac_file = file_prefix(1:machdep_lnblnk(file_prefix))//".vac" |
| 706 |
< |
open (unit = vac_unit, status = 'replace', file = vac_file) |
| 703 |
> |
#else |
| 704 |
> |
if (print_vac) then |
| 705 |
> |
vac_unit = next_unit() |
| 706 |
> |
vac_file = file_prefix(1:machdep_lnblnk(file_prefix))//".vac" |
| 707 |
> |
open (unit = vac_unit, status = 'replace', file = vac_file) |
| 708 |
|
|
| 709 |
< |
write(vac_unit,*) n_vacancy |
| 710 |
< |
write(vac_unit,*) |
| 709 |
> |
write(vac_unit,*) n_vacancy |
| 710 |
> |
write(vac_unit,*) |
| 711 |
|
|
| 712 |
< |
endif |
| 712 |
> |
endif |
| 713 |
> |
#endif |
| 714 |
|
|
| 715 |
|
do iz = start_index, nc, 1 |
| 716 |
|
do iy = start_index, nc, 1 |
| 763 |
|
#endif |
| 764 |
|
|
| 765 |
|
!new stuff here |
| 766 |
< |
elseif (print_vac) then |
| 766 |
> |
#ifdef MPI |
| 767 |
> |
elseif (print_vac) then |
| 768 |
> |
endif |
| 769 |
> |
|
| 770 |
> |
#else |
| 771 |
> |
elseif (print_vac) then |
| 772 |
|
rx = box(1)*(rx - reference) |
| 773 |
|
ry = box(2)*(ry - reference) |
| 774 |
|
rz = box(3)*(rz - reference) |
| 775 |
|
write(unit = vac_unit,fmt = xyz_coord) "Ar", rx, ry, rz |
| 776 |
+ |
endif |
| 777 |
+ |
#endif |
| 778 |
|
|
| 766 |
– |
endif |
| 767 |
– |
|
| 779 |
|
else |
| 780 |
|
!! this will build either a liquid or a cluster |
| 781 |
|
!! without any vacancies |
