| 3:24:26 PM PST - Sun, Dec 13th 2015 |
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Hi,
I've been trying to run an optimization and raman frequency calculations a HATN TPA complex, 146 atoms and 512 electrons, and while it optimizes fine the raman calculation crashes after the Hessian one electron contribution calculation, with the error:
0:nga_get_common:check subscript failed:4608952526928270815 not in (4608952526928270815:1168) dim=2:Received an Error in Communication.
I'm running the calculation only on one cpu core, though I have tried two with no difference, and have been using 16 gb ram and have tried various combinations of heap, stack and global assignment, all with the same result.
Any suggestions?
Thanks
Input:
scratch_dir /scratch
charge 0
geometry
......
end
driver
MAXITER 500
end
memory heap 100 mb stack 100 mb global 13800 mb
basis "ao basis" spherical
* library 6-31G*
end
dft
direct
mult 1
XC B3LYP
end
property
response 1 4.282270E-2
damping 0.007
end
raman
normal
lorentzian
low 1000
high 1000
width 15.0
end
task DFT opt
task DFT raman
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