| 55 |
|
do_shift = .false. |
| 56 |
|
if (abs(rcut-rsw) .lt. 0.0001) then |
| 57 |
|
|
| 58 |
< |
write(errMsg, *) 'cutoffRadius and switchingRadius', newline & |
| 59 |
< |
// tab, 'are set to the same value. OOPSE will use', newline & |
| 60 |
< |
// tab, 'shifted Lennard-Jones potentials instead of', newline & |
| 61 |
< |
// tab, 'switching functions.' |
| 62 |
< |
|
| 58 |
> |
write(errMsg, *) & |
| 59 |
> |
'cutoffRadius and switchingRadius are set to the same', newline & |
| 60 |
> |
// tab, 'value. OOPSE will use shifted Lennard-Jones', newline & |
| 61 |
> |
// tab, 'potentials instead of switching functions.' |
| 62 |
> |
|
| 63 |
|
call handleInfo("cutoffNotify", errMsg) |
| 64 |
|
|
| 65 |
|
do_shift = .true. |
