Hello,
When I try to do a TDDFT calculation with M06-2X, I am getting an error. Here's the main input and the error is below it:
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geometry units angstroms nocenter noautosym noautoz
load format xyz "input.xyz"
end
basis
* library 6-31G*
end
dft
xc new autodiff m06-2x
end
tddft
cis
notriplet
nroots 2
end
task tddft energy
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Entering Davidson iterations
Restricted singlet excited states
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
MA_verify_allocator_stuff: starting scan ...
stack block 'Mmat', handle 38, address 0x2067046a8:
current right signature 0 != proper right signature 1431655765
17:Segmentation Violation error, status=: 11
MA_verify_allocator_stuff: starting scan ...
MA_verify_allocator_stuff: starting scan ...
stack block 'Mmat', handle 55, address 0x2050626a8:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
xc_eval_fnc: no memory 2
------------------------------------------------------------------------
------------------------------------------------------------------------
(rank:17 hostname:eslnx133 pid:100874):ARMCI DASSERT fail. ../../ga-5.6.3/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
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For more information see the NWChem manual at https://nwchemgit.github.io/index.php/NWChem_Documentation
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Any help would be appreciated!
Thanks,
Stacey
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