From owner-chemistry@ccl.net Tue Feb 2 04:53:01 2016 From: "Heribert Reis hreis%a%eie.gr" To: CCL Subject: CCL:G: Issue with the frequency calculations: 36676847 words are not enough Message-Id: <-51997-160202045139-26262-vcTZEDKhWLqd55fr9YW1UQ/a\server.ccl.net> X-Original-From: Heribert Reis Content-Type: multipart/alternative; boundary=001a11444820494fee052ac6729c Date: Tue, 2 Feb 2016 11:51:32 +0200 MIME-Version: 1.0 Sent to CCL by: Heribert Reis [hreis[-]eie.gr] --001a11444820494fee052ac6729c Content-Type: text/plain; charset=UTF-8 Dear Alexey, I have not seen this message before, but it sounds to me as a 'not enough memory' message. I'd interpret it as saying that 37 MWords are not enough for whatever AIAXAO is trying to do. Heribert On Tue, Feb 2, 2016 at 12:54 AM, Aleksey Kuznetsov aleksey73kuznets: gmail.com wrote: > > Sent to CCL by: "Aleksey Kuznetsov" [aleksey73kuznets**gmail.com] > Dear All, > > while running the frequency calculation for the system with 2 Pd atoms > and 96 lighter atoms, B3LYP functional used, 6-31G* basis set for lighter > atoms and Lanl2dz for Pd, SCRF (PCM model, DMFA as a solvent) used, the > calculation stopped with the following error message: > > AlAXAO: NMat= 225 NPMax= 16 NPMax1= 0 MaxMat= 72 Max3X=T. > 36676847 words are not enough for AlAXAO. > Error termination via Lnk1e in /opt/apps/gaussian/09/g09/l1002.exe > > Unfortunately, Google search did not give me any hints how to solve this > problem. Did anybody encounter with such issue? Does it mean that I > should assign read-write files for this calculation? > > Thank you in advance! > > Best regards, > > Aleksey. > ==================================== > Dr. Aleksey Kuznetsov > Visiting Professor > Departamento de Qumica > Universidade Federal de So Carlos > Rodovia Washington Luiz, Km 235 > Caixa Postal 676 > CEP 13565-905 > So Carlos - SP Brasil > > E-mail: aleksey73kuznets * gmail.com> > > --001a11444820494fee052ac6729c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Alexey,

I have not seen this messa= ge before, but it sounds to me as a 'not enough memory' message. I&= #39;d interpret it as saying that 37 MWords are not enough for whatever AIA= XAO is trying to do.

Heribert

On Tue, Feb 2, 2016 at 12:= 54 AM, Aleksey Kuznetsov aleksey73kuznets:gmai= l.com <owner-chemistry~~ccl.net> wrote:

Sent to CCL by: "Aleksey=C2=A0 Kuznetsov" [aleksey73kuznets**gmail.com= ]
Dear All,

while running the frequency calculation for the system with 2 Pd atoms
and 96 lighter atoms, B3LYP functional used, 6-31G* basis set for lighter atoms and Lanl2dz for Pd, SCRF (PCM model, DMFA as a solvent) used, the
calculation stopped with the following error message:

AlAXAO: NMat=3D 225 NPMax=3D 16 NPMax1=3D 0 MaxMat=3D 72 Max3X=3DT.
36676847 words are not enough for AlAXAO.
Error termination via Lnk1e in /opt/apps/gaussian/09/g09/l1002.exe

Unfortunately, Google search did not give me any hints how to solve this problem. Did anybody encounter with such issue? Does it mean that I
should assign read-write files for this calculation?

Thank you in advance!

Best regards,

Aleksey.
=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
Dr. Aleksey Kuznetsov
Visiting Professor
Departamento de Qumica
Universidade Federal de So Carlos
Rodovia Washington Luiz, Km 235
Caixa Postal 676
CEP 13565-905
So Carlos - SP=C2=A0 Brasil

E-mail:=C2=A0 =C2=A0 =C2=A0aleksey73kuznets * gmail.com



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--001a11444820494fee052ac6729c-- From owner-chemistry@ccl.net Tue Feb 2 05:27:00 2016 From: "Igors Mihailovs igors.mihailovs0^^gmail.com" To: CCL Subject: CCL: Issue with the frequency calculations: 36676847 words are not enough Message-Id: <-51998-160202045725-3159-HWxMflBsrwh1Cv5LTc2S6A|,|server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a11432b32fe8171052ac686a4 Date: Tue, 2 Feb 2016 11:57:00 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0,gmail.com] --001a11432b32fe8171052ac686a4 Content-Type: text/plain; charset=UTF-8 Dear Dr. Kuznetsov, It seems You have run out of memory for this job (1 word is 8 bytes on 64-bit architecture). How much is available for Your calculation? If You use cluster for Your calculations, You could probably launch the job on multiple nodes through Linda... With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia --001a11432b32fe8171052ac686a4 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Dr. Kuznetsov,

It seems You have r= un out of memory for this job (1 word is 8 bytes on 64-bit architecture). H= ow much is available for Your calculation? If You use cluster for Your calc= ulations, You could probably launch the job on multiple nodes through Linda= ...

With best wishes,
Igors Mihailovs (engineer)
Institute of Solid S= tate Physics
University of Latvia
--001a11432b32fe8171052ac686a4-- From owner-chemistry@ccl.net Tue Feb 2 07:15:01 2016 From: "Igors Mihailovs igors.mihailovs0**gmail.com" To: CCL Subject: CCL:G: Fragment and density matrices manipulation in Gaussian Message-Id: <-51999-160202071349-25996-BpwcQ6LlZyfDMdTYWPo57g .. server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a1143edc68580d3052ac85529 Date: Tue, 2 Feb 2016 14:06:20 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0^-^gmail.com] --001a1143edc68580d3052ac85529 Content-Type: text/plain; charset=UTF-8 Dear all, I have encountered publications where authors deal with density matrices in Gaussian on low level, combining them in fragments and choosing interaction levels, and so on. For example, in this publication (DFI-QM/MM method): http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2809692/ . How to perform this? We, for example, are interested in self-consistent fragment calculations to model molecular crystal fragments, but standard Gaussian interface do not allow for this, at least to our knowledge... With best wishes, Igors Mihailovs (engineer, PhD student) Institute of Solid State Physics University of Latvia --001a1143edc68580d3052ac85529 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear all,

I have encountered publication= s where authors deal with density matrices in Gaussian on low level, combin= ing them in fragments and choosing interaction levels, and so on. For examp= le, in this publication (DFI-QM/MM method):
http://www.ncbi.nlm.nih.gov/pmc/articl= es/PMC2809692/ .

How to perform thi= s? We, for example, are interested in self-consistent fragment calculations= to model molecular crystal fragments, but standard Gaussian interface do n= ot allow for this, at least to our knowledge...

With best wishes,
Igors Mihailovs (engineer, PhD student)
Institute= of Solid State Physics
University of Latvia
--001a1143edc68580d3052ac85529-- From owner-chemistry@ccl.net Tue Feb 2 10:25:00 2016 From: "MTMM IITB mtmm.iitb#gmail.com" To: CCL Subject: CCL: Conference on Modern Trends in Molecular Magnets , May 19-21, 2016, Message-Id: <-52000-160202091837-31145-zM6G3tHqQFwxLOSbGBwWmA::server.ccl.net> X-Original-From: "MTMM IITB" Date: Tue, 2 Feb 2016 09:18:36 -0500 Sent to CCL by: "MTMM IITB" [mtmm.iitb{=}gmail.com] Dear All, Greetings! We are delighted to inform you that we are organizing a conference entitled Modern Trends in Molecular Magnets (MTMM) on May 19-21, 2016 at Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, INDIA. Details of the conference is now available at the web link http://www.chem.iitb.ac.in/mtmm2016/ We have an impressive list of speakers from India and abroad and please encourage interested students/scholars/colleagues to participate in this event. Last date for submission of abstract for poster/oral presentation is 30th of March, 2016. Please go to our website (http://www.chem.iitb.ac.in/mtmm2016/) for more details: mark your calendar and prepare your travel. We will be more than happy to help you! With Best Regards, Prof. Gopalan Rajaraman and Prof. Maheswaran Shanmugam Department of Chemistry Indian Institute of Technology Bombay Powai, Mumbai 400 076 Email: rajaraman_._chem.iitb.ac.in; eswar_._chem.iitb.ac.in. From owner-chemistry@ccl.net Tue Feb 2 11:00:01 2016 From: "Neepa Maitra nmaitra||hunter.cuny.edu" To: CCL Subject: CCL: 7th International School & Workshop on TDDFT Message-Id: <-52001-160202092532-31667-UNCu3teik5eooyGJba7PJg-,-server.ccl.net> X-Original-From: "Neepa Maitra" Date: Tue, 2 Feb 2016 09:25:30 -0500 Sent to CCL by: "Neepa Maitra" [nmaitra-*-hunter.cuny.edu] Dear Colleagues, Apologies for possible cross-posting. This is to announce the CECAM / Psi-k funded "7th International School and Workshop on Time-Dependent Density-Functional Theory: Prospects and Applications" which will be held September 12th - September 23rd, 2016, at the beautiful Centro de Ciencias de Benasque Pedro Pascual (Benasque, Spain; http://benasque.org/) Please see http://www.benasque.org/2016tddft/ for details, and read more below! Summary: This School & Workshop is the seventh of a very successful series that started in 2004. The positive response to this first event, also held in the Centro de Ciencias de Benasque Pedro Pascual, from August 28th to September 12th 2004, encouraged the organization of the sequels in the same place with an approximate periodicity of two years. The purpose has in all occasions been to (1) make a very intense introduction to both the theory, the practice, and the numerical implementation of time-dependent density-functional theory (TDDFT), mainly (but not exclusively) oriented to young scientists willing to initiate or strengthen their knowledge and skills on TDDFT, followed by (2) a workshop on the subject in which all the main aspects are to be covered by the leading experts. All the students of the school are expected to participate in the workshop, in order to learn about the state-of-the-art of the subject, after being exposed to the fundamentals. Since TDDFT is a rapidly evolving field of Science, the precise content of both school and workshop have changed over the years although the format of the events has been largely unaltered. In all occasions there has been a very large number of applicants for the school, that has increased every edition to become more than 150. This is not only a testimony of the strong pulse of the scientific field itself, but also of the good quality of the school. Since we want to maximize the learning experience of the students via a close interaction with the teachers (and also due to the logistic limitations imposed by the hands- on tutorial), the participants of the school will not exceed 40. The total number of participants in the full School & Workshop has been close to 100 in all occasions. It is worth mentioning that participants came > from all over the world, making this series of schools and workshops a truly global event. Location/Timing: This event will take place at the Centro de Ciencias de Benasque Pedro Pascual, Benasque, Spain (http://benasque.org/), from September 12th -- 23rd, 2016 (travel to Benasque on the 11th). Benasque is a beautiful town in the heart of the Pyrenees. The school will take place from September 12th to September 19th, while the workshop will be from September 20th to September 23rd. Participants The call for participation will be mainly directed to students and scientists specialized on computational physics, quantum chemistry and biophysics. We call for students willing to participate at the School (and attend the workshop), and for scientists willing to present a contributed talk or poster at the Workshop. We will limit the number of students to the school to 40 and participants to the workshop to less than 100, in order to ensure a maximum interaction between all the scientists participating. Attendance of graduate students and post-docs will be strongly encouraged through the inclusion of short contributed talks and a poster session. Furthermore, we will award to PhD students who present an outstanding poster short oral presentations. Applications/Support: All persons who wish to participate should fill out the application form at: http://benasque.org/2016tddft/ In the comments section, please indicate if you wish to participate in the Summer Summer School or in the Workshop (or in both). For participants coming from the USA, please check the following address for support: http://www.mcc.uiuc.edu/ School only: As we have a very limited number of places for the school, students will be selected from among an open pool of applicants who have demonstrated a strong interest in computational sciences, applied to chemistry, physics, materials science and biology. Therefore, in order that we can make a reasonable selection, we ask that *all* candidates include in the comments section the following information: *) Date of birth, gender *) Motivation/Why they want to come (just a couple of lines is enough) *) What is their current and previous positions (if PhD or Post-doc state your supervisor). We will *not* accept applications that do not include this information. Furthermore, we will give priority to students willing to participate in both the Summer School and the Workshop. We also have a very limited number of grants available that cover traveling and part of the stay in Benasque. If you want to apply for a grant, please indicate explicitly that you wish to be supported in the comments section, and explain why (just a couple of lines is enough). Organizers: A. Castro [ARAID Foundation - Institute for Biocomputation and Physics of Complex Systems (BIFI), Universidad de Zaragoza, Spain] E. K. U. Gross [Max-Planck-Institut fr Mikrostrukturphysik, Halle, Germany] N. Maitra [Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, USA] F. Nogueira [Dep. de Fsica, Faculdade de Ciencias e Tecnologia, Universidade de Coimbra and Centro de Fisica Computacional, Coimbra, Portugal] A. Rubio [Max-Planck-Institute for the Structure and Dynamics of Matter (Hamburg, Germany), and Dpto. Fisica de Materiales, Facultad de Quimicas], U. Pais Vasco, (Sebastian/Donostia, Spain). From owner-chemistry@ccl.net Tue Feb 2 12:56:01 2016 From: "Hao-Bo Guo guohaobo]^[gmail.com" To: CCL Subject: CCL:G: Issue with the frequency calculations: 36676847 words are not enough Message-Id: <-52002-160202125458-23353-0Oua38rbQh4imOlDcufFfA : server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=001a113e7f38d20bc2052acd32e1 Date: Tue, 2 Feb 2016 12:54:52 -0500 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo###gmail.com] --001a113e7f38d20bc2052acd32e1 Content-Type: text/plain; charset=UTF-8 scf=direct ? i guess this might work. hao-bo On Tue, Feb 2, 2016 at 4:51 AM, Heribert Reis hreis%a%eie.gr < owner-chemistry * ccl.net> wrote: > Dear Alexey, > > I have not seen this message before, but it sounds to me as a 'not enough > memory' message. I'd interpret it as saying that 37 MWords are not enough > for whatever AIAXAO is trying to do. > > Heribert > > On Tue, Feb 2, 2016 at 12:54 AM, Aleksey Kuznetsov aleksey73kuznets: > gmail.com wrote: > >> >> Sent to CCL by: "Aleksey Kuznetsov" [aleksey73kuznets**gmail.com] >> Dear All, >> >> while running the frequency calculation for the system with 2 Pd atoms >> and 96 lighter atoms, B3LYP functional used, 6-31G* basis set for lighter >> atoms and Lanl2dz for Pd, SCRF (PCM model, DMFA as a solvent) used, the >> calculation stopped with the following error message: >> >> AlAXAO: NMat= 225 NPMax= 16 NPMax1= 0 MaxMat= 72 Max3X=T. >> 36676847 words are not enough for AlAXAO. >> Error termination via Lnk1e in /opt/apps/gaussian/09/g09/l1002.exe >> >> Unfortunately, Google search did not give me any hints how to solve this >> problem. Did anybody encounter with such issue? Does it mean that I >> should assign read-write files for this calculation? >> >> Thank you in advance! >> >> Best regards, >> >> Aleksey. >> ==================================== >> Dr. Aleksey Kuznetsov >> Visiting Professor >> Departamento de Qumica >> Universidade Federal de So Carlos >> Rodovia Washington Luiz, Km 235 >> Caixa Postal 676 >> CEP 13565-905 >> So Carlos - SP Brasil >> >> E-mail: aleksey73kuznets * gmail.com>> E-mail to subscribers: CHEMISTRY,+,ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST,+,ccl.net or use>> >> >> > --001a113e7f38d20bc2052acd32e1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
scf=3Ddirect ?
i guess this might work.=
hao-bo

On Tue, Feb 2, 2016 at 4:51 AM, Heribert Reis hreis%a%eie.gr <owner-chemistry * ccl.net> wro= te:
Dear Alexey,
I have not seen this message before, but it sounds to me as a &= #39;not enough memory' message. I'd interpret it as saying that 37 = MWords are not enough for whatever AIAXAO is trying to do.

Heribert

On Tue, Feb 2, 2016 at 12:54 AM, Aleksey Kuznetsov aleksey73kuz= nets:gmail.com <owner-chemistry,+,ccl.net> wrote:

Sent to CCL by: "Aleksey=C2=A0 Kuznetsov" [aleksey73kuznets**gmail.com= ]
Dear All,

while running the frequency calculation for the system with 2 Pd atoms
and 96 lighter atoms, B3LYP functional used, 6-31G* basis set for lighter atoms and Lanl2dz for Pd, SCRF (PCM model, DMFA as a solvent) used, the
calculation stopped with the following error message:

AlAXAO: NMat=3D 225 NPMax=3D 16 NPMax1=3D 0 MaxMat=3D 72 Max3X=3DT.
36676847 words are not enough for AlAXAO.
Error termination via Lnk1e in /opt/apps/gaussian/09/g09/l1002.exe

Unfortunately, Google search did not give me any hints how to solve this problem. Did anybody encounter with such issue? Does it mean that I
should assign read-write files for this calculation?

Thank you in advance!

Best regards,

Aleksey.
=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
Dr. Aleksey Kuznetsov
Visiting Professor
Departamento de Qumica
Universidade Federal de So Carlos
Rodovia Washington Luiz, Km 235
Caixa Postal 676
CEP 13565-905
So Carlos - SP=C2=A0 Brasil

E-mail:=C2=A0 =C2=A0 =C2=A0aleksey73kuznets * gmail.com



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Subscribe/Unsubscribe:
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Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/sear= chccl/index.shtml
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--001a113e7f38d20bc2052acd32e1--