Maximum number of atoms

[mike]

Dear all,

Does anyone know if it possible to increase the maximum number of atoms that turbomole can handle? When I ran define on a system containing 768 atoms, it complains that there are too many atoms:

a coord
 
 MODTRACE: no modules on stack

  too many atoms
 define ended abnormally
 define ended abnormally
program stopped.


Searching on the internet, I found that the maximum number of atoms was last increased to 700 in version 5.8. I am using version 6.1.

Thanks,

Mike

[antti_karttunen]

Hi Mike,

The atom limit is 700 in the current normal version. There is also a "huge" version, where the limit has been increased to 1400 atoms. I suppose you can request it from Cosmologic.

Regards,
Antti

[uwe]

Dear all,

just as a remark: Since Turbomole version 7.0 (released in 2015), there are no program limitations for the number of atoms or basis functions any more. You are of course still limited to the hardware (mainly memory) you are running the program on.

Uwe