I've successfully run an NWChem DFT geometry optimization, and would now like to calculate the vibrational frequencies, but I get a segmentation fault during the frequency calculation. My input file is at the end of this message. When I run the calculation, I get
Parallel integral file used 46901 records with 0 large values
HESSIAN: the one electron contributions are done in 6.5s
MA_verify_allocator_stuff: starting scan ...
stack block 'hess scratch', handle 48, address 0x2aaadc26b4e8:
current right signature 3943625999 != proper right signature 1431655765
stack block
followed by a lot of binary digits. I can't tell what's going on, whether NWChem is running out of memory, and I have to put an explicit MEMORY directive in the input file, whether I'm running out of memory on the nodes, and I have to run on ones with more memory per node, or whether something else is going wrong. Can someone help me sort this out?
Here's my input file.
start tmp.a1.freq
title "a1"
charge 0
geometry noautoz nocenter noautosym
Si2 -0.05806682 -0.93779950 1.34064200
Si2 -0.03445032 1.27405854 1.91638552
Si2 3.99744209 -1.23220438 1.75703796
Si2 3.95513098 0.97433893 1.36297561
Si2 -3.98096312 0.99205950 1.49953738
Si2 -4.02947076 -1.36024123 2.00855570
Si 2.02773129 -1.70194383 0.51961444
Si 1.87316484 1.70664443 0.53395843
Si 1.98153436 0.00854821 -1.17707859
Si -2.14326158 -1.71440159 0.54317727
Si -1.92155562 1.68712045 0.49134515
Si -2.01205412 -0.01319687 -1.17897465
Si -5.89641519 -1.79982777 0.51586771
Si -5.97129709 1.77242849 0.42007603
Si -6.04046924 -0.05317540 -1.09920790
Si 5.93480373 -1.79234046 0.48024169
Si 5.97139635 1.78644238 0.43938930
Si 6.03796059 -0.02226486 -1.10782795
Si -4.05243358 -0.00342492 -2.42071023
Si -0.01307394 0.00115986 -2.50558389
Si 4.03686808 -0.00205712 -2.41547886
H 1.98364000 3.11880000 0.04817000
H 1.98364000 -3.11880000 0.04817000
H -1.98364000 -3.11880000 0.04817000
H -1.98364000 3.11880000 0.04817000
H -5.83159000 3.14518000 -0.15149000
H -7.17306000 1.79451000 1.33163000
H -7.17306000 -1.79451000 1.33163000
H -5.83159000 -3.14518000 -0.15149000
H 5.83159000 -3.14518000 -0.15149000
H 7.17306000 -1.79451000 1.33163000
H 7.17306000 1.79451000 1.33163000
H 5.83159000 3.14518000 -0.15149000
H -7.21415000 0.00000000 -2.04898000
H -4.08404000 1.19802000 -3.30985000
H -4.08404000 -1.19802000 -3.30985000
H 0.00000000 1.19890000 -3.39832000
H 0.00000000 -1.19890000 -3.39832000
H 4.08404000 1.19802000 -3.30985000
H 4.08404000 -1.19802000 -3.30985000
H 7.21415000 0.00000000 -2.04898000
P2 -3.91684710 1.92203730 3.65888921
H2 -2.78633679 1.51005747 4.38988189
H2 -4.97150790 1.54232998 4.51276243
H2 -3.88610055 3.32189383 3.85231833
end
set geometry:actlist 1:21 42:45
basis
* library 6-31G**
end
driver
maxiter 100
end
dft
xc b3lyp
mult 1
maxiter 100
end
task dft freq
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