From NWChem
Viewed 208 times, With a total of 3 Posts
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Clicked A Few Times
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| 12:43:18 AM PDT - Fri, Jul 17th 2015 |
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Unique to diatomic hydrogen.
Fails with direct CCSD(T), reports Out Of Memory error irrespective of generous allocation.
Succeeds using TCE.
Succeeds using 6-31G** or larger Pople basis set.
Test script reproduces failure:
start H2
#memory 10 gb
print all
title "H2"
charge 0
geometry units angstroms print xyz
symmetry C1
H -0.372 0.0 0.0
H 0.372 0.0 0.0
end
basis
H library 6-31G**
end
#succeeds
task ccsd(t) energy
unset "basis:*"
basis
H library 6-31G*
end
# FAILS
task ccsd(t) energy
-drh
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 913
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| 11:21:24 AM PDT - Fri, Jul 17th 2015 |
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Thanks for the bug report.
It might be a memory leak.
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Edited On 11:26:09 AM PDT - Fri, Jul 17th 2015 by Edoapra
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 913
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| 1:14:22 PM PDT - Fri, Jul 17th 2015 |
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| fix checked into the svn repository
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Clicked A Few Times
Threads 5
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| 8:38:58 PM PDT - Fri, Jul 17th 2015 |
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(*blink!*)
That was quite fast.
Thank you very much.
-drh
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