[molpro-user] Making tuning after Molpro installation

Andy May MayAJ1 at cardiff.ac.uk
Fri May 31 12:20:04 BST 2013


As you've probably seen, the tuning parameters are just regular command 
line options written to lib/tuning.rc and read in by the program from 
there. So you could run the tuning job under a variety of different 
circumstances and then when running Molpro jobs simply pass the 
appropriate options on the command line.

The tuning parameters aren't as critical as they once used to be on 
older hardware, even without running the tuning job you get reasonable 

Best wishes,


On 24/05/13 12:58, Sve N wrote:
> Dear Andy May,
> but what, if the calculations are not usually done with a specific, but
> rather very different setups? Should I use some kind of mean cpu-count,
> or better the lowest used one? Is it better to use the lowest
> parameters, from runs in different setups, or the highest? I noticed,
> that they change quite a bit, even for different compilations. And when
> tuning, I used a machine, which is not doing anything else (I even set
> the cpu governors to performance), which won't happen very often, later,
> when using molpro productively.
> Thanks, Sven
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