| 107 |
|
|
| 108 |
|
endif |
| 109 |
|
|
| 110 |
< |
call createRCuts( rlist ) |
| 110 |
> |
call createRCuts( defaultRlist=rlist,stat=localError ) |
| 111 |
|
call setCutoffsRF( rcut, rsw ) |
| 112 |
|
call setCutoffLJ( rcut, do_shift, localError ) |
| 113 |
|
call setCutoffEAM( rcut, localError) |
| 114 |
|
call set_switch(GROUP_SWITCH, rsw, rcut) |
| 115 |
|
|
| 116 |
+ |
if (localError /= 0) then |
| 117 |
+ |
write(errMsg, *) 'An error has occured in setting the default cutoff' |
| 118 |
+ |
call handleError("cutoffNotify", errMsg) |
| 119 |
+ |
end if |
| 120 |
+ |
|
| 121 |
+ |
|
| 122 |
|
end subroutine cutoffNotify |
| 123 |
|
|
| 124 |
|
end module notifyCutoffs |
