I am performing DFT calculations on clusters of organic molecules, in particular, I consider a dimer of two C60 molecules.
The goemetry optimization with the (small) 3-21G basis and xc B3LYP went smooth.
Now, I am running into trouble when I go for larger basis sets and/or other functionals.
This is what I do:
geometry
C -2.90509337 4.77370520 1.84015723
C -3.26656366 4.15340832 0.64946491
...
C 2.54161624 -6.53394777 -1.60786644
end
basis spherical
* library "cc-pVTZ"
end
dft
xc m06-2x
convergence energy 1e-08
end
task dft energy
The computation crashes after iteration 10. Unfortunately, the meaning of the error messages is not at all clear to me:
7:Segmentation Violation error, status=: 11
(rank:7 hostname:taurusi5428 pid:2262):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
I have no idea if there is something wrong with my input (memory specifications...) or if the problem is somewhere in the NWChem installation on my system.
I would be very thankful for any help!
Full NWChem job
Submission script
Output
Error log
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