Cosmo Initialization

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Threads 2
Posts 9
1:13:21 PM PST - Mon, Nov 30th 2015
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 9
Posts 1401
6:52:50 PM PST - Tue, Dec 1st 2015
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
2:20:11 PM PST - Thu, Dec 3rd 2015
That fixed the problem.

Thank you for the prompt reply and solution!

-Tom


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