From owner-chemistry@ccl.net Thu Nov 1 08:07:00 2012 From: "Jan H Jensen jhjensen]^[chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: October issue Message-Id: <-47818-121101025106-10186-POJqk9UAtdONxKWhWNM1jg|,|server.ccl.net> X-Original-From: "Jan H Jensen" Date: Thu, 1 Nov 2012 02:51:04 -0400 Sent to CCL by: "Jan H Jensen" [jhjensen::chem.ku.dk] The October issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2012_10_01_archive.html CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here. Table of content for this issue features contributions from CCH editors Steven Bachrach, Grant Hill, and Jan Jensen: DSD-DFT a double hybrid variation http://www.compchemhighlights.org/2012/10/dsd-dft-double-hybrid-variation.html Palladium-Catalyzed CH Activation Taken to the Limit. Flattening an Aromatic Bowl by Total Arylation http://www.compchemhighlights.org/2012/10/palladium-catalyzed-ch-activation-taken.html Empirical correction of nondynamical correlation energy for density functionals http://www.compchemhighlights.org/2012/10/empirical-correction-of-nondynamical.html Variational approach for nonpolar solvation analysis http://www.compchemhighlights.org/2012/10/variational-approach-for-nonpolar.html Why a Proximity-Induced DielsAlder Reaction Is So Fast http://www.compchemhighlights.org/2012/10/why-proximity-induced-dielsalder.html Interested in more? There are many ways to subscribe to CCH updates. http://www.compchemhighlights.org/p/get-cch-updates.html From owner-chemistry@ccl.net Thu Nov 1 12:52:01 2012 From: "Adam Tenderholt atenderholt===gmail.com" To: CCL Subject: CCL: Queuing system recommendations? Message-Id: <-47819-121101122815-2781-EyKEL0Uy92B9fDZaKfwoew**server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=bcaec55401c439a8d504cd7180d5 Date: Thu, 1 Nov 2012 09:27:31 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt(!)gmail.com] --bcaec55401c439a8d504cd7180d5 Content-Type: text/plain; charset=ISO-8859-1 This is somewhat off-topic, since I'm not advocating a specific queuing system, but it may still be useful information... I'd recommend looking at Rocks Clusters ( http://www.rocksclusters.org/wordpress/). It has "rolls" for both SGE and Torque. It's been awhile since I set up a cluster, but I remember it taking care of setting up the Torque/Maui queueing system nearly automatically (users and resources); only the queues had to be setup. I believe Rocks also creates a NFS-share so that custom applications only need to be installed on the master node. User information can be propagated to the compute nodes with a simple command ('rocks sync users'?). It also creates ssh keys for password-less logins between the master node and compute nodes. And if you ever need to add additional compute nodes, it's very easy. Adam On Wed, Oct 31, 2012 at 1:47 AM, Mikolaj Feliks mikolaj.feliks]|[gmail.com < owner-chemistry(-)ccl.net> wrote: > > Sent to CCL by: Mikolaj Feliks [mikolaj.feliks(!)gmail.com] > > > Hi Victor, > > I`d recommend Slurm. We use it in our lab with great success, for ORCA > jobs too. > > https://computing.llnl.gov/**linux/slurm/ > > I find it also easier to setup than Torque. > > > Regards, > > Mikolaj > > > On 10/31/2012 12:31 AM, Victor Rosas Garcia rosas.victor#%#gmail.comwrote: > >> Hello everybody, >> >> I'm thinking about setting up a queuing system for my cluster, but I am >> really at a loss about how to choose one. I have heard about Torque and >> SQS, but never used any of them. My cluster is a small, Debian-based >> 32-cpu cluster with local scratch disk space for each 4-cpu box. So, I >> would like to know, what do CCL'ers actually use to queue their jobs? >> >> My calcs use a mix of mostly GAMESS-US and GROMACS with some ORCA. Both >> GAMESS and GROMACS can easily use the whole cluster, but the ORCA calcs >> cannot use the whole cluster, thus the need to have them waiting for the >> next available box. >> >> Best regards >> >> Victor> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --bcaec55401c439a8d504cd7180d5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable This is somewhat off-topic, since I'm not advocating a specific queuing= system, but it may still be useful information...

I'= ;d recommend looking at Rocks Clusters (http://www.rocksclusters.org/wordpress/). It has "= ;rolls" for both SGE and Torque. It's been awhile since I set up a= cluster, but I remember it taking care of setting up the Torque/Maui queue= ing system nearly automatically (users and resources); only the queues had = to be setup.=A0

I believe Rocks also creates a NFS-share so that custom= applications only need to be installed on the master node. User informatio= n can be propagated to the compute nodes with a simple command ('rocks = sync users'?). It also creates ssh keys for password-less logins betwee= n the master node and compute nodes. And if you ever need to add additional= compute nodes, it's very easy.

Adam


On We= d, Oct 31, 2012 at 1:47 AM, Mikolaj Feliks mikolaj.feliks]|[gmail.com <owner-chemistry(-)ccl.net> = wrote:

Sent to CCL by: Mikolaj Feliks [mikolaj.feliks(!)gmail.com]


Hi Victor,

I`d recommend Slurm. We use it in our lab with great success, for ORCA jobs= too.

https= ://computing.llnl.gov/linux/slurm/

I find it also easier to setup than Torque.


Regards,

Mikolaj


On 10/31/2012 12:31 AM, Victor Rosas Garcia rosas.victor#%#gmail.com wrote:
Hello everybody,

I'm thinking about setting up a queuing system for my cluster, but I am=
really at a loss about how to choose one. =A0I have heard about Torque and<= br> SQS, but never used any of them. =A0My cluster is a small, Debian-based
32-cpu cluster with local scratch disk space for each 4-cpu box. =A0So, I would like to know, what do CCL'ers actually use to queue their jobs?
My calcs use a mix of mostly GAMESS-US and GROMACS with some ORCA. =A0Both<= br> GAMESS and GROMACS can easily use the whole cluster, but the ORCA calcs
cannot use the whole cluster, thus the need to have them waiting for the next available box.

Best regards

Victor



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--bcaec55401c439a8d504cd7180d5-- From owner-chemistry@ccl.net Thu Nov 1 13:27:01 2012 From: "Victor Rosas Garcia rosas.victor : gmail.com" To: CCL Subject: CCL: Queuing systems - summary Message-Id: <-47820-121101131933-15507-qg7wiMGDx65Y0TFj817OWw ~~ server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=000e0cd666b69b763b04cd723863 Date: Thu, 1 Nov 2012 11:19:26 -0600 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor=-=gmail.com] --000e0cd666b69b763b04cd723863 Content-Type: text/plain; charset=ISO-8859-1 Hello everybody, Well, it seems no more suggestions are coming, so I'll summarize: Recommendations have been: Torque, Slurm and Sun Grid Engine. The Sun Grid Engine has now forked into 4 packages: *Oracle Grid Engine ( http://www.oracle.com/us/products/tools/oracle-grid-engine-075549.html) Proprietary $$$ *Univa Grid Engine Open Core (https://github.com/gridengine/gridengine) Only the core is free. *Son of Grid Engine (https://arc.liv.ac.uk/trac/SGE), as soon as I found the phrase "Building the source is rather a pain," I ran away from it. *Open Grid Scheduler (http://gridscheduler.sourceforge.net/) I had problems with the documentation. Seems like the installation is far from straightforward. Regarding Slurm, I was put off by the need to install yet another package (MUNGE) for authentication. Torque seems pretty well self-contained and it has the most (to me) understandable documentation, so I'll stick with it. Thank you to Alcides Simao, Marcel Swart, Steen Hammerun, Mikolak Feliks and Herbert Fruchtl for their input. Have a nice day. Victor --000e0cd666b69b763b04cd723863 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello everybody,

Well, it seems no more suggestions are coming, so I= 'll summarize:

Recommendations have been:

Torque, Slurm a= nd Sun Grid Engine.

The Sun Grid Engine has now forked into 4 packag= es:

*Oracle Grid Engine (http://www.oracle.com/us= /products/tools/oracle-grid-engine-075549.html)=A0 Proprietary $$$

*Univa Grid Engine Open Core (https://github.com/gridengine/gridengine)= Only the core is free.

*Son of Grid Engine=A0 (https://arc.liv.ac.uk/trac/SGE), as soon as I found the phrase "Building the source is rather a pai= n," I ran away from it.

*Open Grid Scheduler (http://gridscheduler.sourceforge.net/) I had problem= s with the documentation. Seems like the installation is far from straightf= orward.

Regarding Slurm, I was put off by the need to install yet another packa= ge (MUNGE) for authentication.=A0 Torque seems pretty well self-contained a= nd it has the most (to me) understandable documentation, so I'll stick with it.=A0

Thank you to Alcides Simao, Marcel Swart, Steen Hammerun, Mikolak Felik= s and Herbert Fruchtl for their input.

Have a nice day.

Victo= r
--000e0cd666b69b763b04cd723863-- From owner-chemistry@ccl.net Thu Nov 1 14:05:00 2012 From: "Reinaldo Pis Diez reinaldo.pisdiez]![gmail.com" To: CCL Subject: CCL: Queuing systems - summary Message-Id: <-47821-121101140315-22342-hQOAJPSd+xab0mRiWrG56A::server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 01 Nov 2012 15:03:04 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez_+_gmail.com] Victor, If you choose Torque as your queue manager, have a look at Maui as the scheduler (http://www.clusterresources.com/products/maui-cluster-scheduler.php). The integration with Torque is well documented and it is better than the built-in scheduler delivered with Torque. Regards, Reinaldo On 11/01/2012 02:19 PM, Victor Rosas Garcia rosas.victor : gmail.com wrote: > Hello everybody, > > Well, it seems no more suggestions are coming, so I'll summarize: > > Recommendations have been: > > Torque, Slurm and Sun Grid Engine. > > The Sun Grid Engine has now forked into 4 packages: > > *Oracle Grid Engine > (http://www.oracle.com/us/products/tools/oracle-grid-engine-075549.html) > Proprietary $$$ > > *Univa Grid Engine Open Core > (https://github.com/gridengine/gridengine) Only the core is free. > > *Son of Grid Engine (https://arc.liv.ac.uk/trac/SGE), as soon as > I found the phrase "Building the source is rather a pain," I ran > away from it. > > *Open Grid Scheduler (http://gridscheduler.sourceforge.net/) I had > problems with the documentation. Seems like the installation is > far from straightforward. > > Regarding Slurm, I was put off by the need to install yet another > package (MUNGE) for authentication. Torque seems pretty well > self-contained and it has the most (to me) understandable > documentation, so I'll stick with it. > > Thank you to Alcides Simao, Marcel Swart, Steen Hammerun, Mikolak > Feliks and Herbert Fruchtl for their input. > > Have a nice day. > > Victor From owner-chemistry@ccl.net Thu Nov 1 14:39:00 2012 From: "G VEL MURUGAN murugan4chemistry|*|gmail.com" To: CCL Subject: CCL:G: How to Perform Natural Transition Orbital (NTO) Analysis in G09 Message-Id: <-47822-121101141303-30371-bi6kzTj9cLRdb47oYRBG3w-x-server.ccl.net> X-Original-From: "G VEL MURUGAN" Date: Thu, 1 Nov 2012 14:13:02 -0400 Sent to CCL by: "G VEL MURUGAN" [murugan4chemistry+/-gmail.com] Dear All, I try to perform Natural Transition Orbital (NTO) analysis with Gaussian09 according to G09 manual, but always failed. Here is my route section input: # opt td=(root=1,nstates=6) b3lyp/6-31g(d) density=transition=1 pop(NTO, saveNTO) Is my input is correct? Can anyone kindly tell me how to get NTOs with G09? how to analyze the output? If it is possible, can you please send me a input & output sample. Thanks in advance, With Best Regards, Velmurugan G From owner-chemistry@ccl.net Thu Nov 1 16:36:01 2012 From: "Marc Baaden baaden\a/smplinux.de" To: CCL Subject: CCL: Queuing systems - summary Message-Id: <-47823-121101154445-29280-DqdveY7D7AWtyZekbSnvtA*|*server.ccl.net> X-Original-From: Marc Baaden Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Thu, 01 Nov 2012 20:47:30 +0100 Mime-Version: 1.0 Sent to CCL by: Marc Baaden [baaden[a]smplinux.de] Torque/Maui also depends on MUNGE for proper authentication. We have been running it for a few months now and are more on the unhappy side I would say. Too many limitations and lack of flexibility. That's probably to provide incentive for people to acquire the proprietary Moab version. If you find your ideal solution, let us know, please :) Kind regards Marc owner-chemistry###ccl.net said: >> Regarding Slurm, I was put off by the need to install yet another >> package (MUNGE) for authentication. Torque seems pretty well >> self-contained and it has the most (to me) understandable >> documentation, so I'll stick with it. -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baaden###smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 From owner-chemistry@ccl.net Thu Nov 1 17:21:00 2012 From: "=?ISO-8859-1?Q?Nicolas_Ferr=E9?= nicolas.ferre%a%univ-provence.fr" To: CCL Subject: CCL: Queuing systems - summary Message-Id: <-47824-121101171947-22440-h6vtBoY3wgJ4ayKAWX7JPw-,-server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= Content-Type: multipart/alternative; boundary=047d7b621ea0ae683f04cd7593cb Date: Thu, 1 Nov 2012 22:19:19 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= [nicolas.ferre-*-univ-provence.fr] --047d7b621ea0ae683f04cd7593cb Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable OAR is a good alternative. The project manager is a very powerful feature. http://oar.imag.fr/ Nicolas Ferr=E9 *** New address, new e-mail *** Universit=E9 d'Aix-Marseille Institut de Chimie Radicalaire Phone: +33 413550532 E-mail: nicolas.ferre#,#univ-amu.fr http://rctf2012.wordpress.com/ 2012/11/1 Marc Baaden baadena/smplinux.de > > Sent to CCL by: Marc Baaden [baaden[a]smplinux.de] > > Torque/Maui also depends on MUNGE for proper authentication. > We have been running it for a few months now and are more on the > unhappy side I would say. Too many limitations and lack of flexibility. > That's probably to provide incentive for people to acquire the > proprietary Moab version. > > If you find your ideal solution, let us know, please :) > > Kind regards > Marc > > > owner-chemistry|,|ccl.net said: > >> Regarding Slurm, I was put off by the need to install yet another > >> package (MUNGE) for authentication. Torque seems pretty well > >> self-contained and it has the most (to me) understandable > >> documentation, so I'll stick with it. > > > -- > Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris > mailto:baaden|,|smplinux.de - http://www.baaden.ibpc.fr > FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --047d7b621ea0ae683f04cd7593cb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable OAR is a good alternative. The project manager is a very powerful feature.<= div>http://oar.imag.fr/

Nicolas Ferr=E9
*** New address, = new e-mail ***
Universit=E9 d'Aix-Marseille
Institut de Chimie Radicalaire
Phone= : +33 413550532
E-mail: nicolas.ferre#,#univ-amu.fr
http://rctf2012.wordpress.com/


2012/11/1 Marc Baaden baadena/smplinux.de <owner-chemistry#,#ccl.net>= ;

Sent to CCL by: Marc Baaden [baaden[a]smplinux.de]

Torque/Maui also depends on MUNGE for proper authentication.
We have been running it for a few months now and are more on the
unhappy side I would say. Too many limitations and lack of flexibility.
That's probably to provide incentive for people to acquire the
proprietary Moab version.

If you find your ideal solution, let us know, please :)

Kind regards
=A0 Marc


owner-chemistry|,|ccl.net = said:
>> Regarding Slurm, I was put off by the need to install yet another<= br> >> package (MUNGE) for authentication. =A0Torque seems pretty well >> self-contained and it has the most (to me) understandable
>> documentation, so I'll stick with it.


--
=A0Dr. Marc Baaden =A0- Institut de Biologie Physico-Chimique, Paris
=A0mailto:baaden|,|smplinux.de =A0 =A0 =A0- =A0 =A0 =A0http://www.baaden.ibpc.fr =A0FAX: +33 158= 41 5026 =A0- =A0Tel: +33 15841 5176 =A0ou =A0+33 609 843217



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--047d7b621ea0ae683f04cd7593cb-- From owner-chemistry@ccl.net Thu Nov 1 17:56:00 2012 From: "Daniel Fernando Coimbra danielfcoimbra ~ gmail.com" To: CCL Subject: CCL: Queuing systems - summary Message-Id: <-47825-121101175450-22528-+RisPBQKKCFoEoonnB5ekA]~[server.ccl.net> X-Original-From: Daniel Fernando Coimbra Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 01 Nov 2012 20:00:48 -0200 MIME-Version: 1.0 Sent to CCL by: Daniel Fernando Coimbra [danielfcoimbra-#-gmail.com] Torque/Maui is not dependent on Munge. We use Torque here with OpenLDAP (and PAM) for authentication. http://www.debianclusters.org/index.php/User_Authentication:_LDAP On 01-11-2012 17:47, Marc Baaden baadena/smplinux.de wrote: > > Sent to CCL by: Marc Baaden [baaden[a]smplinux.de] > > Torque/Maui also depends on MUNGE for proper authentication. > We have been running it for a few months now and are more on the > unhappy side I would say. Too many limitations and lack of flexibility. > That's probably to provide incentive for people to acquire the > proprietary Moab version. > > If you find your ideal solution, let us know, please :) > > Kind regards > Marc > > > owner-chemistry|,|ccl.net said: >>> Regarding Slurm, I was put off by the need to install yet another >>> package (MUNGE) for authentication. Torque seems pretty well >>> self-contained and it has the most (to me) understandable >>> documentation, so I'll stick with it. > > -- Daniel Fernando Coimbra Grupo de Estrutura Eletrônica Molecular Departamento de Química Universidade Federal de Santa Catarina From owner-chemistry@ccl.net Thu Nov 1 18:31:00 2012 From: "Venable, Richard (NIH/NHLBI) E venabler- -nhlbi.nih.gov" To: CCL Subject: CCL: Queuing systems - summary Message-Id: <-47826-121101182332-12651-QYz9EfEQswUHZnTkqbt9iw(~)server.ccl.net> X-Original-From: "Venable, Richard (NIH/NHLBI) [E]" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 1 Nov 2012 18:22:39 -0400 MIME-Version: 1.0 Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" [venabler/./nhlbi.nih.gov] MUNGE is an optional compile time feature for Torque. We use Torque/Maui at our site without using it. -- Rick Venable 5635 FL/T906 Membrane Biophysics Section NIH/NHLBI Lab. of Computational Biology Bethesda, MD 20892-9314 U.S.A. (301) 496-1905 venabler AT nhlbi*nih*gov On 11/1/12 3:47 PM, "Marc Baaden baadena/smplinux.de" wrote: > >Sent to CCL by: Marc Baaden [baaden[a]smplinux.de] > >Torque/Maui also depends on MUNGE for proper authentication. >We have been running it for a few months now and are more on the >unhappy side I would say. Too many limitations and lack of flexibility. >That's probably to provide incentive for people to acquire the >proprietary Moab version. > >If you find your ideal solution, let us know, please :) > >Kind regards > Marc > > >owner-chemistry|,|ccl.net said: >>> Regarding Slurm, I was put off by the need to install yet another >>> package (MUNGE) for authentication. Torque seems pretty well >>> self-contained and it has the most (to me) understandable >>> documentation, so I'll stick with it. > > >-- > Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris > mailto:baaden|,|smplinux.de - http://www.baaden.ibpc.fr > FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 From owner-chemistry@ccl.net Thu Nov 1 19:06:00 2012 From: "Marc Baaden baaden ~~ smplinux.de" To: CCL Subject: CCL: Queuing systems - summary Message-Id: <-47827-121101184912-2808-nJwagJB1cFSjtRF49FTlVA]|[server.ccl.net> X-Original-From: Marc Baaden Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Thu, 01 Nov 2012 23:51:57 +0100 Mime-Version: 1.0 Sent to CCL by: Marc Baaden [baaden(_)smplinux.de] It probably depends on the packages, distribution and vendor. We have a solution provided by Dell, based on CentOs, and the package that we were provided with is clearly depending on Munge. Now once all the cluster is up and running, the idea of re-installing a non-Munge dependent variant that is not vendor-supported currently stops us from exploring the avenue you suggest. Marc owner-chemistry!A!ccl.net said: >> Torque/Maui is not dependent on Munge. We use Torque here with >> OpenLDAP (and PAM) for authentication. >> http://www.debianclusters.org/index.php/User_Authentication:_LDAP -- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baaden!A!smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217 From owner-chemistry@ccl.net Thu Nov 1 20:10:00 2012 From: "John Keller jwkeller|*|alaska.edu" To: CCL Subject: CCL:G: How to Perform Natural Transition Orbital (NTO) Analysis in G09 Message-Id: <-47828-121101154925-31250-i6hblAIUo/8LHVSr8Jwh5Q{}server.ccl.net> X-Original-From: John Keller Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 1 Nov 2012 11:49:47 -0800 Mime-Version: 1.0 (1.0) Sent to CCL by: John Keller [jwkeller^alaska.edu] Hi G09 only has NBO v3. You might try QChem 4 which has NBO 5. QChem has a 60-day free trial offer. John Keller Sent from my iPhone On Nov 1, 2012, at 11:11 AM, "G VEL MURUGAN murugan4chemistry|*|gmail.com" wrote: > > Sent to CCL by: "G VEL MURUGAN" [murugan4chemistry+/-gmail.com] > Dear All, > > I try to perform Natural Transition Orbital (NTO) analysis with Gaussian09 according to G09 manual, but always failed. > > Here is my route section input: > > # opt td=(root=1,nstates=6) b3lyp/6-31g(d) density=transition=1 pop(NTO, saveNTO) > > Is my input is correct? Can anyone kindly tell me how to get NTOs with G09? how to analyze the output? If it is possible, can you please send me a input & output sample. Thanks in advance, > > With Best Regards, > > Velmurugan G> > From owner-chemistry@ccl.net Thu Nov 1 20:44:01 2012 From: "Igor Filippov igor.v.filippov. ~ .gmail.com" To: CCL Subject: CCL: Queuing systems - summary Message-Id: <-47829-121101201447-4840-NBTie02xENxy5wgCkryF1w ~ server.ccl.net> X-Original-From: Igor Filippov Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 01 Nov 2012 20:13:07 -0400 Mime-Version: 1.0 Sent to CCL by: Igor Filippov [igor.v.filippov|*|gmail.com] We've used Torque+Maui as part of Rocks and OSCAR, as well as installed > from source. It certainly does not require Munge. I haven't used SGE but I'd be surprised if an RPM package did not exist somewhere already eliminating the need to compile from source. Igor On Thu, 2012-11-01 at 18:51 -0400, Marc Baaden baaden ~~ smplinux.de wrote: > Sent to CCL by: Marc Baaden [baaden(_)smplinux.de] > > It probably depends on the packages, distribution and vendor. We have a > solution provided by Dell, based on CentOs, and the package that we > were provided with is clearly depending on Munge. Now once all the > cluster is up and running, the idea of re-installing a non-Munge > dependent variant that is not vendor-supported currently stops us from > exploring the avenue you suggest. > > Marc > > > owner-chemistry]![ccl.net said: > >> Torque/Maui is not dependent on Munge. We use Torque here with > >> OpenLDAP (and PAM) for authentication. > > >> http://www.debianclusters.org/index.php/User_Authentication:_LDAP > >