[CPMD-list] bug in "shooting from a saddle" (SADDLE POINT keyeword in &ATOM section)

[Ata Roudgar]

Hi everbody,

I am doing Transition Path Sampling by CPMD. I think I have found a bug in 
CPMD. 

Sobroutine setsys:
VBOUND(4,NCOLVAR) is an external array but it has never been allocated
so at the beginning of  setsys.F the following line has to be added, otherwise 
the program will crash when the SADDLE  POINT keyword is used.


CALL MEMORY(IP_VBOUND,4*NCOLVAR,'VBOUND')

Thanks for your time,
Ata