From owner-nwchem-users@emsl.pnl.gov Wed Nov 26 18:20:19 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id mAR2KI5K028993 for ; Wed, 26 Nov 2008 18:20:19 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id mAR2KINr028992 for nwchem-users-outgoing-0915; Wed, 26 Nov 2008 18:20:18 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: Low_Throttle X-Ironport-SBRS: 0.0 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ak4CACySLUmW1iMfZGdsb2JhbACCQi6HLoEIgg+GJRoJEw4IvkaCfQ X-IronPort-AV: E=Sophos;i="4.33,672,1220252400"; d="scan'208,217";a="60642940" Message-ID: From: "Rodolfo Esquivel" To: "Jeff Hammond" Cc: "NWChem Users" References: <95144FA2431F45B3930744AD53BB7725@kar2> <96f4bb620811261411u1b91d7e9ke91609994ab4e405@mail.gmail.com> Subject: Re: [NWCHEM] Error in specified geometry Date: Thu, 27 Nov 2008 03:19:42 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0061_01C9503E.FD715FF0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.5512 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.5579 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------=_NextPart_000_0061_01C9503E.FD715FF0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable It didnt take that long... The one that crashed corresponds to a dendrimer of G4-generation (4548 = atoms). For the previous calculation, a G3-generation molecule with 2244 = atoms the SCF calculation with a 3-21G basis set required: Total times cpu: 17339.0s wall: 16908.3s by using 128 processors in a Cluster Sun Fire X2200 M2/X4600 M2 ----- Original Message -----=20 From: "Jeff Hammond" To: "Rodolfo Esquivel" Cc: "NWChem Users" Sent: Wednesday, November 26, 2008 11:11 PM Subject: Re: [NWCHEM] Error in specified geometry > You're trying to do an SCF calculation with ~25,000 basis functions (9 > functions for C/N/O and 2 for H). What is largest SCF calculation you > have run before on the hardware you're trying to use? Just for fun, > try to run something with half as many atoms and see how long it > takes. >=20 > Jeff >=20 > On Wed, Nov 26, 2008 at 3:03 PM, Rodolfo Esquivel = wrote: >> To whom it may concern, >> >> Im using NwChem 5.1 on molecule with 4548 atoms (C, H, N and O) with = the >> following input specifications: >> >> ************************ >> basis "ao basis" spherical noprint >> H library "3-21G*" >> N library "3-21G*" >> C library "3-21G*" >> O library "3-21G*" >> end >> >> scf >> direct >> end >> >> property >> nbofile >> end >> >> task scf property >> ******************************** >> >> Any advice to avoid the follwing error message??? >> >> Thanks in advance!! >> >> Rodolfo >> >> NWChem Input Module >> ------------------- >> >> >> G5 >> >> = ------------------------------------------------------------------------ >> geom_input: too many centers? 3000 >> = ------------------------------------------------------------------------ >> = ------------------------------------------------------------------------ >> current input line : >> 3013: C 41.35183 52.32141 27.73247 >> = ------------------------------------------------------------------------ >> = ------------------------------------------------------------------------ >> There is an error related to the specified geometry >> = ------------------------------------------------------------------------ >> For more information see the NWChem manual at >> http://www.emsl.pnl.gov/docs/nwchem/nwchem.html >> >> >> For further details see manual section: >> >> >> 0:0:geom_input: too many centers?:: 3000 >> >=20 >=20 >=20 > --=20 > Jeff Hammond > The University of Chicago > http://home.uchicago.edu/~jhammond/ > ------=_NextPart_000_0061_01C9503E.FD715FF0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
It didnt take that long...
 
The one that crashed corresponds = to a=20 dendrimer of G4-generation (4548 atoms). For the previous=20 calculation, a G3-generation = molecule with=20 2244 atoms the SCF calculation with a 3-21G basis set = required:
 
 Total times  = cpu:   =20 17339.0s     wall:   =20 16908.3s
by using 128 processors in a Cluster = Sun Fire X2200=20 M2/X4600 M2
 
 
----- Original Message -----
From: "Jeff Hammond" <jeff.science@gmail.com>
To: "Rodolfo Esquivel" <esqol@ugr.es>
Cc: "NWChem Users" <nwchem-users@emsl.pnl.gov>
Sent: Wednesday, November 26, 2008 = 11:11=20 PM
Subject: Re: [NWCHEM] Error in = specified=20 geometry

> You're trying to do an SCF calculation with ~25,000 basis = functions=20 (9
> functions for C/N/O and 2 for H).  What is largest SCF=20 calculation you
> have run before on the hardware you're trying to = use?  Just for fun,
> try to run something with half as many = atoms=20 and see how long it
> takes.
>
> Jeff
> =
> On=20 Wed, Nov 26, 2008 at 3:03 PM, Rodolfo Esquivel <esqol@ugr.es> wrote:
>> To whom it may=20 concern,
>>
>> Im using NwChem 5.1  on molecule = with 4548=20 atoms (C, H, N and O) with the
>> following input=20 specifications:
>>
>> = ************************
>>=20 basis "ao basis" spherical noprint
>> H library = "3-21G*"
>> N=20 library "3-21G*"
>> C library "3-21G*"
>> O library=20 "3-21G*"
>> end
>>
>> scf
>> =20 direct
>> end
>>
>> property
>>=20 nbofile
>> end
>>
>> task scf = property
>>=20 ********************************
>>
>> Any advice to = avoid the=20 follwing error message???
>>
>> Thanks in=20 advance!!
>>
>> Rodolfo
>>
>>  = NWChem=20 Input Module
>>      =20 -------------------
>>
>>
>>   =             &= nbsp;           &n= bsp;           &nb= sp;=20 G5
>>
>> =20 ------------------------------------------------------------------------<= BR>>> =20 geom_input: too many centers?     = 3000
>> =20 ------------------------------------------------------------------------<= BR>>> =20 ------------------------------------------------------------------------<= BR>>>  =20 current input line :
>>   3013:  =20 C      =20 41.35183      =20 52.32141       27.73247
>> =20 ------------------------------------------------------------------------<= BR>>> =20 ------------------------------------------------------------------------<= BR>>> =20 There is an error related to the specified geometry
>> =20 ------------------------------------------------------------------------<= BR>>> =20 For more information see the NWChem manual at
>> http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
>>
>>
>>  For further = details see=20 manual section:
>>
>>
>> 0:0:geom_input: too = many=20 centers?:: 3000
>>
>
>
>
> -- =
> Jeff=20 Hammond
> The University of Chicago
> http://home.uchicago.edu/~jhammond/
> ------=_NextPart_000_0061_01C9503E.FD715FF0--