From owner-chemistry@ccl.net Sat Apr 10 03:59:00 2010 From: "Zhou Panwang pwzhou : gmail.com" To: CCL Subject: CCL:G: CISAX error in TDDFT calculations Message-Id: <-41637-100410035625-20068-x+6Rmy6ORdbaFLdSqYo6OQ(-)server.ccl.net> X-Original-From: Zhou Panwang Content-Type: multipart/alternative; boundary=000e0cd1a588146b540483dd3f16 Date: Sat, 10 Apr 2010 15:55:46 +0800 MIME-Version: 1.0 Sent to CCL by: Zhou Panwang [pwzhou()gmail.com] --000e0cd1a588146b540483dd3f16 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable You need more memory for your calculation=EF=BC=8C as is predicted by the e= rror message " CISAX needs 44838609 more words of memory". 2010/4/10 Peter Khlyabich khlyabic,+,usc.edu > > Sent to CCL by: "Peter Khlyabich" [khlyabic~~usc.edu] > Dear colleagues, > > I'm trying to run TDDFT calculations on Gaussian 03 software. Unfortunate= ly > i faced the error which I can't overcome. > > This is my input file top part: > > %chk=3D10_dtTD.chk > %mem=3D100MW > %nprocs=3D2 > %nprocl=3D32 > #t b3lyp td=3D(singlets)/6-31g(d) Int=3DFMMNAtoms=3D500 > > 4 units > > 0 1 > > And this is the error I get after system runs for a few hours: > > 12 initial guesses have been made. > Iteration 1 Dimension 12 NMult 12 > CISAX needs 44838609 more words of memory. > Error termination via Lnk1e in > /usr/usc/gaussian/g03-E01/g03/linda-exe/l914.exel at Fri Apr 9 16:43:49 > 2010. > Job cpu time: 0 days 0 hours 6 minutes 27.5 seconds. > File lengths (MBytes): RWF=3D 15296 Int=3D 0 D2E=3D 0 Chk=3D= 230 > Scr=3D 1 > > > I tried to enlarge running memory to 16g, but it didn't help. > > Does someone knows how I can solve this problem. > > Thanks in advance, > > Peter > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Panwang Zhou State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences. Tel: 0411-84379195 Fax: 0411-84675584 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --000e0cd1a588146b540483dd3f16 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable You need more memory for your calculation=EF=BC=8C as is predicted by the e= rror message " CISAX needs =C2=A044838609 more words of memory".<= br>

2010/4/10 Peter Khlyabich khlyabic,+,= usc.edu <owner-chemistry:_:ccl.net>

Sent to CCL by: "Peter =C2=A0Khlyabich" [khlyabic~~usc.edu]
Dear colleagues,

I'm trying to run TDDFT calculations on Gaussian 03 software. Unfortuna= tely i faced the error which I can't overcome.

This is my input file top part:

%chk=3D10_dtTD.chk
%mem=3D100MW
%nprocs=3D2
%nprocl=3D32
#t b3lyp td=3D(singlets)/6-31g(d) Int=3DFMMNAtoms=3D500

4 units

0 1

And this is the error I get after system runs for a few hours:

=C2=A0 =C2=A012 initial guesses have been made.
=C2=A0Iteration =C2=A0 =C2=A0 1 Dimension =C2=A0 =C2=A012 NMult =C2=A0 =C2= =A012
=C2=A0CISAX needs =C2=A044838609 more words of memory.
=C2=A0Error termination via Lnk1e in /usr/usc/gaussian/g03-E01/g03/linda-ex= e/l914.exel at Fri Apr =C2=A09 16:43:49 2010.
=C2=A0Job cpu time: =C2=A00 days =C2=A00 hours =C2=A06 minutes 27.5 seconds= .
=C2=A0File lengths (MBytes): =C2=A0RWF=3D =C2=A015296 Int=3D =C2=A0 =C2=A0 = =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk=3D =C2=A0 =C2=A0230 Scr=3D =C2=A0 = =C2=A0 =C2=A01


I tried to enlarge running memory to 16g, but it didn't help.

Does someone knows how I can solve this problem.

Thanks in advance,

Peter



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Panwang Zhou
State Key Laboratory of Molecul= ar Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Aca= demy of Sciences.
Tel: 0411-84379195 Fax: 0411-84675584
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D

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