Author Topic: aoforce_smp just stops  (Read 3519 times)

jan

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aoforce_smp just stops
« on: January 26, 2012, 09:35:56 am »
Hello,

when using the recently added smp-version of aoforce  I encounter the following message and the job just stops after reading in the mos file:

maximum number of basis functions per supershell is*****
 and therefore much tooo small !
 Sorry. Try with larger parameters.

To me it is no quite clear what with larger parameters is meant and how to adress this problem.

With Regard

antti_karttunen

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Re: aoforce_smp just stops
« Reply #1 on: January 26, 2012, 11:11:15 am »
Hi,

Turbomole has certain static limits that have been compiled into the code. It could be that you have hit one of such limits (you did not specify what you are trying to calculate, but I suppose you are investigating a rather large system). I guess you could contact Turbomole support to obtain binaries with "huge" parametrization.

Best,
Antti

jan

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Re: aoforce_smp just stops
« Reply #2 on: January 26, 2012, 01:01:13 pm »
As far as I know, the limits are
1000 Atoms
10000 Basis functions
6000 Shells
for the normal TM version. My system has 320 atom 7000 basis functions and 2500 shells. Therefore it should be well below the limits or are there any other restrictions in the non-huge version?

antti_karttunen

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Re: aoforce_smp just stops
« Reply #3 on: January 26, 2012, 02:13:10 pm »
Hi,

Since the system is quite large, it might be possible that you have hit one of the less well-known limits ("basis functions per supershell"). In particular if you are dealing with a very symmetric system you might hit these not-so-obvious limits. But you probably need to contact the support to get the final word on this. In any case, using the huge version is very straightforward so I recommend testing it.

Best,
Antti