Subject: Turbomole on SGI O2

From: <[email-masked]>
Date: Mon, 01 Dec 97 19:13:49 +0100

Dear CCLers:

Does anyone of you have experience running Turbomole on an O2?

I haven't been successful in running Turbomole (Insight/Discover Environment) on 
my SGI O2 (180 MHz, 128 MB) correctly. The program produces several errors, 
e.g., energies such as -100.3470 are written as -100,0000 (note the comma!) to 
the archive file, convergence limits are strange in the same way when written to 
the control file, etc. With release 95.0, restarting a previous run after 
editing the control file allowed optimization, but not frequency calculations. 
With release 97.0, optimization as well as frequency calculations can be 
performed without editing the control file, but the density convergence 
deviation is then set to zero (which leads to slow SCF convergence). Test jobs 
on a different O2 with Release 95.0 haven't shown problems with optimization, 
but with frequency calculations. Therefore my questions:

- Does anyone of you have similar problems?
- If yes, can you tell me if the error is due to the software or the hardware ?

Please reply to [email-masked].
I will summarize.

Thanks to all,

Dieter Gleich