Known Bugs in Turbomole 6.1

[uwe]

Dear Turbomole users,

despite a long and extensive test phase of Turbomole 6.1 some bugs have survived - unfortunately unavoidable for a code that has much more than a million lines of source code...

Here is an updated list of known bugs:

• parallel grad causes too much I/O load and has a significant impact on the speed on some systems (depending on the speed of the network and the network disks) - a fix is available, please contact the Turbomole Support to get the latest binary version.
  
  
• parallel ridft crashes for huge systems while older Turbomole versions run without problem.
  This was an unforeseeable side effect of the extension of $ricore to more than 16 GB.
  
  • Solution:
    
    Set in the control file:
    
    $ricore 0
    $ricore_slave 1
    $marij
    
    Using memory for RI integral storage does not help to speed up the calculation for large systems anyway, and $marij will give a factor of 3 to 10 for 'free' and without additional errors. Note that the flag $ricore_slave has to be set to 1 and not to 0 !
    
    
  • Alternatively adding the keyword $sharedmem can help - usually $ricore is the memory for each client, with $sharedmem $ricore is the memory for all clients together.
    

Regards,

Turbomole Support Team