Author Topic: Known Bugs in Turbomole 6.1  (Read 4057 times)

uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 405
  • Karma: +0/-0
Known Bugs in Turbomole 6.1
« on: January 19, 2010, 11:31:12 am »
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
« Last Edit: January 19, 2010, 11:55:40 am by uwe »