From owner-chemistry@ccl.net Thu Mar 9 00:47:00 2017 From: "Manju Wari sm5wari(~)gmail.com" To: CCL Subject: CCL: Gaussian error Message-Id: <-52677-170309004436-28643-i3YS0I4O7yaRYkFHVQn6Gg-*-server.ccl.net> X-Original-From: Manju Wari Content-Type: multipart/alternative; boundary=001a1147f12a1baaf7054a45bd96 Date: Thu, 9 Mar 2017 11:14:29 +0530 MIME-Version: 1.0 Sent to CCL by: Manju Wari [sm5wari,gmail.com] --001a1147f12a1baaf7054a45bd96 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable *Dr.* *Morad M. El-Hendawy* I am facing the same problem while optimizing in excited states (by CIS or TDDFT). The ground state optimization normally completes without any error.= I tried with different geometry and without guess from any check point file but still getting same error. Thank you On Wed, Mar 8, 2017 at 8:53 PM, Morad El-Hendawy morad.elhendawy###yahoo.co= m wrote: > Dear Venkata, > The error is originated typically when you retrieve some info from the > checkpoint file such as guess, geometry, ...etc and these are not > included either because: > 1- You did not calculate them previously or > 2- You ran a freq job (for instance) and the OPT job has not finished > yet then the info needed weren't written to the checkpoint file. In your > case you may restart the job again recalling the guess and geometry, then > get this error. Therefore, start again with xyz coordinates. > *Sincerely, * > *Morad M. El-Hendawy (Ph.D.)* > > *Assistant Professor of Physical Chemistry* > *Chemistry Department, Faculty of Science,* > > > *Assiut University, New Vally Campus, EGYPTTel: +2 01024408662; Fax: +2 > 0927925393* > > > On Wednesday, 8 March 2017, 17:18:51, teja reddy reddyteja80^_^gmail.com > wrote: > > > > =E2=80=8BDear Friends, > I am using gaussin 09 (32-bit bineries) and optimizing a molecule startin= g > from crystal geometry. The following error hasbeen observed. Is this erro= r > due to memory limit? please comment, thanks in advance. > > > Number 998 > Base 20495 > End 20695 > End1 20695 > Wr Pntr 20495 > Rd Pntr 20495 > Length 200 > > > dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D 524288 WInBl= k =3D > 512 > defal =3D T LstWrd =3D 67072 FType=3D2 FMxFil=3D= 10000 > > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr called from FIOCnC. > =E2=80=8B > > -- > *Venkata Pera Reddy B.* > *Research scholar* > *Department of Chemistry* > *National Institute of Technology* > *Durgapur**-713209, W.B, India* > *vprb.15cy1101---phd.nitdgp.ac.in * > *reddyteja80---gmail.com * > > *https://scholar.google.co.in/citations?hl=3Den&user=3Dkn1nFj4AAAAJ > * > > *https://www.researchgate.net/profile/Venkata_Reddy_B > * > > > > > > > --001a1147f12a1baaf7054a45bd96 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dr.=C2=A0Morad M. El-Hendawy
I am facing the same problem while optimizing in excited states (by C= IS or TDDFT).=C2=A0The ground state optimization normally completes w= ithout any error.=C2=A0I tried with different geometry and without gu= ess from any check point file but still getting same error.

Thank you =C2=A0 =C2=A0

On Wed, Mar 8, 2017 at 8:53= PM, Morad El-Hendawy morad.elhendawy###yahoo.= com <owner-chemistry#,#ccl.net> wrote:
=C2=A0Dear Venkata,
=
The error is originated typically when you retriev= e some info from the checkpoint file such as guess, geometry, ...etc and these are not inc= luded either because:
1- You di= d not calculate them previously or
2- You=C2=A0 ran a= freq job (for instance) and=C2=A0 the OPT job has not finished yet=C2=A0 t= hen the info needed weren't written to the checkpoint file. In your case you may restart the job again r= ecalling the guess and geometry, then get this error. Therefore, start again with xyz= coordinates.=C2=A0
Sincerely,= =C2=A0
Morad M. El-Hendawy (Ph.D.)
<= span id=3D"m_-2373575454775129347yui_3_16_0_1_1435916481830_29267">Assistan= t Professor of Physical Chemistry
Chemistry Department, Facult= y of Science,
Assiut University, New Vally Campus, EGYPT
Tel: +2 0102= 4408662; Fax: +2 0927925393


On Wednesday, 8 March 2017, 17:18:51, teja r= eddy reddyteja80^_^gmail.com= <owner-chemistry++ccl.= net> wrote:



=E2=80=8BDear Friends,=C2=A0
I am using gaussin 09 (32-bit bineries) and optimizing a molecule startin= g from crystal geometry. The following error hasbeen observed. Is this erro= r due to memory limit? please comment, thanks in advance.

=C2=A0Number =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0998
=C2=A0Base =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= 20495
<= font color=3D"#000000">=C2=A0End =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = 20695
<= font color=3D"#000000">=C2=A0End1 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= 20695
=C2=A0Wr Pntr =C2=A0 =C2=A0 =C2=A0 =C2=A0 20= 495
=C2=A0Rd Pntr =C2=A0 =C2=A0 =C2=A0 =C2=A0 20495=
=C2=A0Length =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A020= 0


=C2=A0dumpin= g /fiocom/, unit =3D 3 NFiles =3D =C2=A0 =C2=A0 1 SizExt =3D =C2=A0 =C2=A05= 24288 WInBlk =3D =C2=A0 =C2=A0 =C2=A0 512
=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0defal =3D T L= stWrd =3D =C2=A0 =C2=A0 =C2=A0 67072 FType=3D2 FMxFil=3D10000
<= div class=3D"m_-2373575454775129347yiv2009716503gmail_default" id=3D"m_-237= 3575454775129347yui_3_16_0_ym19_1_1488975485149_19851">
=C2=A0Number =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A00
=C2=A0Base =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A020480
=C2=A0End =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 67072
=C2=A0End1 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A067072
=C2=A0Wr Pntr =C2=A0 =C2=A0 =C2=A0 =C2=A0 20480
=C2=A0Rd Pntr =C2=A0 =C2=A0 =C2=A0 =C2=A0 20480
=C2=A0Leng= th =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A046592
=C2=A0Error ter= mination in NtrErr:
=C2=A0NtrErr called from FIOCnC.
<= div class=3D"m_-2373575454775129347yiv2009716503gmail_default" style=3D"col= or:rgb(0,0,0)" id=3D"m_-2373575454775129347yui_3_16_0_ym19_1_1488975485149_= 19172">=E2=80=8B

--
= Venkata Pera Reddy B.
Research scholar
Department of Chemistry=
National Institute of Technology
Durgapur-713209, W.B, India
=
vprb.15cy1101---= phd.nitdgp.ac.in
re= ddyteja80---gmail.com
https://scholar.google.co.in/citations?hl=3Den&= ;user=3Dkn1nFj4AAAAJ
https://www.researchgate.net/profile/Venkata_Reddy_B




<= /div>



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