From NWChem
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| 11:44:14 AM PDT - Thu, May 8th 2014 |
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I am experiencing this error when i run the code below:
dpinput:rtdbget failed 11
------------------------------------------------------------------------
An error occured in the Runtime Database
dpinput:rtdbget failed 11
I am not sure what the problem is. Any suggestions?
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title "DFT B3LYP_LANL2DZ Pd1Ni7"
start Pd1Ni7
permanent_dir /student/chemistry/shenna/MODEL/Pd1Ni7/M05/tmp1
scratch_dir /student/chemistry/shenna/MODEL/Pd1Ni7/M05/tmp1
echo
geometry units angstrom noautoz autosym
Ni 0.81003009 -0.74759421 1.22299901
Ni -0.71289628 1.16146550 1.78909538
Ni 1.71631594 1.55683625 1.56001402
Ni 0.20320851 2.06194776 -0.36365366
Ni 2.03177248 0.41039896 -0.59056008
Pd -1.11334177 -0.14467525 -0.37065233
Ni 0.80170090 -1.64929095 -1.13591600
Ni 0.33166181 0.52715065 -2.36502838
end
ecce_print /student/chemistry/shenna/MODEL/Pd1Ni7/M05/ecce1.out
basis
Pd library "LANL2DZ_ECP"
Ni library "LANL2DZ_ECP"
end
ecp
Pd library "LANL2DZ_ECP"
Ni library "LANL2DZ_ECP"
end
driver
clear
maxiter 999
xyz final
end
dft
iterations 999
xc B3LYP
disp vdw 3
mulliken
print "mulliken ao"
end
task dft optimize
task dplot
property
all
end
task dft property
task freq numerical
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 3:34:02 PM PDT - Thu, May 8th 2014 |
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| Could you please post more lines of your output file?
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| 7:08:55 AM PDT - Mon, May 12th 2014 |
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dpinput:rtdbget failed 11
------------------------------------------------------------------------
An error occured in the Runtime Database
dpinput:rtdbget failed 11
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
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Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 1
Posts 185
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| 1:59:34 PM PDT - Mon, May 12th 2014 |
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Hi Shenna,
I think the problem might be that you haven't specified what you want DPLOT to do. I.e. there should be an input block
dplot
...
end
I am trying that right now.
By the way, you should also specify a theory for the frequency calculation, i.e. "task dft freq numerical".
Best wishes, Huub
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Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 1
Posts 185
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| 4:55:50 PM PDT - Mon, May 12th 2014 |
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Hi Shenna,
Just to confirm what I wrote previously. The DPLOT input block sets all the dplot variables in the runtime database. When TASK DPLOT is invoked the code expects to find those variables on the runtime database to tell it what to do. The dplot code has no defaults for those so if they are not present the code just produces an errors and terminates. Please, check the manual for the dplot options and provide a suitable dplot input block.
Best wishes, Huub
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