Hi guys,
I've run into a weird problem when running CCSDT calculations with TCE. The calculations crashes if a very large number of virtual orbitals are frozen. So for example, this works for me:
title "1"
memory 14000 mb
start 1
charge 0
geometry units angstrom noautoz noautosym
H -0.00000000 -0.75668992 0.52032190
O 0.00000000 -0.00000000 -0.06557004
H -0.00000000 0.75668992 0.52032190
end
basis spherical
* library cc-pvtz
end
tce
CCSDT
freeze virtual 50
freeze core
end
task tce energy
Meanwhile, this crashes upon starting the TCE:
title "1"
memory 14000 mb
start 1
charge 0
geometry units angstrom noautoz noautosym
H -0.00000000 -0.75668992 0.52032190
O 0.00000000 -0.00000000 -0.06557004
H -0.00000000 0.75668992 0.52032190
end
basis spherical
* library cc-pvtz
end
tce
CCSDT
freeze virtual 60
freeze core
end
task tce energy
giving me the following error:
Memory Information
------------------
Available GA space size is 917500636 doubles
Available MA space size is 917501036 doubles
Maximum block size 20 doubles
------------------------------------------------------------------------
tce_tile: MA problem 0
------------------------------------------------------------------------
------------------------------------------------------------------------
I realize that what I'm trying to do looks weird (or dumb), but I do have a plan! It would be incredibly useful if I could do this type of calculation.
Also: The same thing happens if I run CCSD, either with the TCE or CCSD modules.
What is going on here? What's the difference between freezing 50 and 60 orbitals? Can anyone reproduce this behavior or is it related to my installation? Any help would be much appreciated!
Best regards,
Hannes
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