Cosmo Initialization

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Clicked A Few Times
Threads 2
Posts 9
Hello,

I am having an issue with COSMO initialization during a DFT calculation on a GaP cluster model (my input selections are provided below). At the end of the cosmo initialization segment of the output, I get the following error message:

..........
number of -cosmo- surface points =     2798
molecular surface = 0.000 angstrom**2
molecular volume = 0.000 angstrom**3
G(cav/disp) = 0.860 kcal/mol
...... end of -cosmo- initialization ......


------------------------------------------------------------------------
cosmo_initialize: could not allocate invnuc 2798
------------------------------------------------------------------------

I notice that the molecular surface and molecular volume are both 0.000, which I assume is incorrect. Also, I do not encounter this error with smaller systems. Could anyone point me to the source of this error?

Thanks!
Tom

Input:

title "GaP110 Test"
geometry
H 5.77741976536940 18.48719620734637 2.80454588443283
H 5.77742270002331 13.04044275691843 2.76831702842189
H 5.77743161160228 7.59240032498311 2.73412520136663
H 13.48062747427620 13.03904600257236 2.77041978428716
H 6.55859753469336 3.22350780129728 5.83627765928025
H 12.70392697311363 8.66726407694548 5.87242503148935
H 1.92590096741988 13.03894825483156 2.77036207693767
H 9.62902944063965 18.48720237520176 2.80455047003825
H 9.62902622010947 13.04045612921681 2.76832534371065
H 9.62902084179303 7.59241647628698 2.73413254687222
H 0.77674233656772 11.44182585927369 3.92970723038305
H 14.62961747991964 11.44173034120206 3.92961461446338
H 4.62960525898188 5.99565845343160 3.89359402275690
H 10.77682241190405 5.99564179790963 3.89357972977999
H 2.70250150069880 8.66727535268672 5.87244210847564
H 8.84784118383728 3.22350877974565 5.83627774052235
H 0.74837127795609 11.67347202954388 7.64098721227876
H 14.65804442966103 11.67346456515205 7.64098902351153
H 4.60139062748551 6.22734734283675 7.60533320830295
H 10.80504952279679 6.22734651076316 7.60533270377753
H 6.38704664291673 22.71684494730421 4.00420374379707
H 12.85193668034081 17.25642670339275 3.96807707327503
H 6.39778572861393 22.90385748612152 7.89512885967748
H 12.85064416708435 17.45113946107872 7.85597241974573
H 7.70322549847588 4.53004242331983 2.61195023732661
H 7.70322060949960 20.84236987801135 2.68056322424110
H 7.70322052975295 15.40326418852067 2.65531032390040
H 7.70322496146585 9.95987110992904 2.62421153602434
H 3.85161667750333 15.39798661778370 2.64793326308998
H 3.85164529041179 9.96387196332757 2.62967507848739
H 11.55483072914714 15.39798114788305 2.64793934178637
H 11.55483057321215 9.96381817062583 2.62972382739371
H 2.55449742234085 17.25641403943401 3.96808829410102
H 9.01939343320992 22.71684418957035 4.00420179709302
H 0.63922743010880 14.47651258830103 5.89319983261985
H 14.76717665194317 14.47656793750252 5.89317848376844
H 4.48384866530905 19.92840627946612 5.92900115312980
H 10.92259025114056 19.92841196385116 5.92899750622181
H 2.55579708498371 17.45113761722312 7.85597153066438
H 9.00865303625645 22.90385822431369 7.89512864709943
Ga 5.80399153428668 19.12559183867362 5.98083962881565
Ga 5.73923171293385 13.65054886024916 5.96493942580995
Ga 5.71629542015597 8.30422958510463 6.02406428778128
Ga 13.46087024869513 13.69678092588367 6.03113857198197
Ga 7.70443414785729 16.35458414755155 3.87230539806964
Ga 7.70732699577164 10.90458426213381 3.85085050161394
Ga 7.69063386013084 5.42050437016795 3.84932959343303
Ga 7.70315670632112 21.84543444438773 3.88485960309530
Ga 3.82488602828199 16.35415465415318 3.87670843283800
Ga 3.81004642974099 10.85910909876726 3.88017184837365
Ga 11.57891199122986 16.36240974184614 3.86804853528616
Ga 11.57748700729901 10.89099480392726 3.85291059876447
Ga 1.94519050423046 13.64808316072748 6.05064029223493
Ga 9.59927418934691 19.12668482189589 5.98046052757215
Ga 9.62398208978307 13.68071853969261 5.98100040063180
Ga 9.63194127772864 8.23406778712837 5.97404212545849
Ga 7.69649412793261 16.67694773075712 7.52394844014631
Ga 7.65084204147971 11.24273833782838 7.49803438607648
Ga 7.69198540355996 5.78376161586250 7.54454976057497
Ga 7.70315224953775 22.19245195612066 7.44566712301540
Ga 3.91143818865505 16.73666387719461 7.48922119013640
Ga 3.53811333922800 11.06062056968653 7.68092222974000
Ga 11.48869577183459 16.73281631609530 7.48202203342795
Ga 11.66203396461257 11.24058774760312 7.56850053157738
P 5.78336190242834 17.71932669945430 4.00435628282620
P 5.75225532057463 12.24946671601312 3.97337826677100
P 5.76278244897710 6.86351780006158 3.96520177947488
P 13.48562183891580 12.29338609931635 3.98944657951746
P 5.81245515112074 17.89165757692206 8.09019777030248
P 5.62202318017819 12.28079939250928 7.98863340076587
P 5.72915823355857 7.00867606090706 8.01446803188240
P 13.57215565505852 12.47226715780185 8.09777236827777
P 1.92355903439782 12.29149857072880 3.98708064090166
P 9.62209684732906 17.72293016626479 4.00439043207149
P 9.64715152745853 12.30059589276326 3.98288428045707
P 9.63415665781239 6.84807814716963 3.95394723620409
P 7.70229134755270 4.06865746269813 5.86766389631931
P 7.70273122417121 20.48120057144986 5.90360139656493
P 7.68000712731052 15.00460455156447 5.89839743092590
P 7.69694250733542 9.57714298933791 5.84739609653552
P 3.86204797806993 15.01949638195542 5.90373010290577
P 3.83421894894292 9.64385189469496 5.89099043220943
P 11.53050191975688 15.03326677743777 5.89008098929923
P 11.60026458576216 9.56260565397102 5.88308819480984
P 1.83000655753561 12.48813608124512 8.10439195125238
P 9.59167575071764 17.87837686224033 8.08295735618932
P 9.64266870729934 12.37162019714416 7.99897043928910
P 9.66331291553370 7.00499054842184 7.99595718975361
end

charge 0

basis
* library 6-31G** except Ga
Ga library "Stuttgart RLC ECP"
end

ecp
Ga library "Stuttgart RLC ECP"
end

driver
xyz output
end

dft
xc b3lyp
disp vdw 2
direct
end

cosmo
solvent water
end

task dft

Forum Vet
Threads 7
Posts 1355
patch needed
Could you please apply the following patch to your NWChem installation?
http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz

Here is how to apply the patch


cd $NWCHEM_TOP
wget http://www.nwchem-sw.org/images/Cosmo_meminit.patch.gz
gzip -d Cosmo_meminit.patch.gz
patch -p0 < Cosmo_meminit.patch

Clicked A Few Times
Threads 2
Posts 9
That fixed the problem.

Thank you for the prompt reply and solution!

-Tom


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