From owner-chemistry@ccl.net Fri Feb 17 08:07:00 2012 From: "Gkourmpis, Thomas Thomas.Gkourmpis : borealisgroup.com" To: CCL Subject: CCL:G: Gaussian on a PC computer Message-Id: <-46320-120217020359-23428-mFLE6bYglsg28FWtt7RFxg__server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 17 Feb 2012 08:03:46 +0100 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis{:}borealisgroup.com] Hello According to my chats with the guys in Gaussian the Windows version (what they call multicore) is a 32bit version so is able to use up to 2GB of RAM. The issue with using all the cores in a computer is in essence a matter of how much RAM can the program access, since Gaussian is using a system where the program itself decides how many processors will use. In principle it can use up to 4 but since you're limited by your RAM allocation most times it will use anything between 1 and 3. Also don't forget that the 2GB are total memory, so they're shared between the cores. Therefore in calculations that need a lot of memory like SCFs or frequency you're better off using one or two cores instead of four (the program will do that for you). In all if you want to get top performance from Gaussian either get the Linux version or pressure them to finish up and release the 64bit version for Windows :-) I hope this helps Thomas -----Original Message----- > From: owner-chemistry+thomas.gkourmpis==borealisgroup.com=ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com=ccl.net] On Behalf Of willsd{:}appstate.edu Sent: Friday, February 17, 2012 2:10 AM To: Gkourmpis, Thomas Subject: CCL:G: Gaussian on a PC computer Sent to CCL by: [willsd(a)appstate.edu] While I am not sure about the windows version, the 64-bit (intel) linux version of G09 I use at my university will certainly use all 8 cores I have on a shared memory node. I think you must use the linda parallel version to run jobs on multiple compute nodes, but I think the normal version requires nothing special to run on shared cores using the same memory space. Steve Williams ----- Original Message ----- > From: "Ronald Cook cookrl(-)tda.com" Date: Thursday, February 16, 2012 7:16 pm Subject: CCL:G: Gaussian on a PC computer To: "Williams, Steve " > Hi Rapha > > I have been running G09W calculations on a Windows XP system using > an Intel > i7-2700K processor. The chip is normally clocked at 3.5GHz, but we > havebeen running calculations for several months now with the system > overclocked at 5GHz with no overheating problems. We see about 30% > decrease in computational time. Furthermore, G09W does not use > hyperthreading. So If you go into the task manager and select > processesand right click on G0W9 and then uncheck processors 4-7 > (which are virtual > anyway) and just use processors 0-3 you can get an additional 30% > decreasein computational time. > > Ron > > On Thu, Feb 16, 2012 at 2:53 PM, Raphael Martinez > raphaelmartinez1983++gmail.com wrote: > > > > > Sent to CCL by: "Raphael Martinez" [raphaelmartinez1983:- > :gmail.com]> Hi everyone: > > If I have an Intel quad core, 16GB ram computer with either linux or > > Windows, does it Gaussian uses all 4 cores if I request to do so > in the > > input file? > > If not, what would be the best processor to have in a personal > computer to > > run Gaussian? > > Thanks > > RaphaI> > > > > > > > -- > Ronald L Cook > Principal Scientist > TDA Research, Inc. > cookrl++tda.com > 303-940-2302http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis Email and any files transmitted with it are confidential and intended solely for the use of the individual or the entity to whom it is addressed. If you have received this Email by error, please notify the sender and delete the material from any storage device. Borealis extends no warranties and makes no representations as to the accuracy or completeness of the information provided. It is the customer's responsibility to inspect and test our products and technical advice in order to satisfy itself as to the suitability of the products and technical advice for the customer's particular purpose. From owner-chemistry@ccl.net Fri Feb 17 08:42:00 2012 From: "Jamie Platts Platts]*[cardiff.ac.uk" To: CCL Subject: CCL: MGMS Silver Jubilee Prize: Call for nominations Message-Id: <-46321-120217045335-18441-1bWQpb8zKvQ2ihZTvsy3JQ%a%server.ccl.net> X-Original-From: Jamie Platts Content-Type: multipart/alternative; boundary="=_alternative 0036596D802579A7_=" Date: Fri, 17 Feb 2012 09:53:27 +0000 MIME-Version: 1.0 Sent to CCL by: Jamie Platts [Platts[-]cardiff.ac.uk] This is a multipart message in MIME format. --=_alternative 0036596D802579A7_= Content-Type: text/plain; charset="US-ASCII" Call for Nominations: MGMS Silver Jubilee Prize To support postdoctoral and young independent researchers, and to recognise our Silver Jubilee, MGMS has established a Silver Jubilee Prize, awarded to outstanding young researchers in the field. Previous winners include Dr. Nick Besley, Dr. Graeme Day, Dr. Cherif Matta and Dr. Andreas Bender. Nominations are now sought for the 2012 Prize, which should be submitted to Membership Secretary, Dr. James Platts (Platts++Cardiff.ac.uk). The closing date is April 5th 2012. All aspects of each candidate's contributions to the field of molecular modelling and related areas (covering computational molecular science, including the development of methods, scientific hypotheses and insights, research presentations, patents, software and algorithms) may be considered by the Award Committee. Purpose: The purpose of the MGMS Silver Jubilee Prize is to benefit the field of molecular modelling and its research community, and in particular to support young researchers in the field and to increase recognition of MGMS. There are currently very few prizes for young molecular modellers, compared to many awards for more 'traditional' physical chemistry. Eligibility: Researchers (in academia or industry, with or without permanent positions) in molecular modelling, simulation and visualization, with up to 10 years of postdoctoral experience. Nominees should have no more than 10 years of postdoctoral experience at the closing date. Exceptions due to career breaks may also be considered at the discretion of the Award Committee (any such circumstances should be made clear in the application). Prize: A prize of GBP500 and a commemorative medal will be awarded to the successful candidate at the discretion of MGMS (if applications of high enough quality are not received, MGMS may decide not to award the Prize in any given year). Nominations: Candidates can be nominated by others or by themselves. An application should consist of: 1. A covering letter nominating the candidate (self-nominations are accepted). 2. A two-page c.v. of the nominee, including the date of award of their PhD. 3. A list of the nominee's publications and other research outputs, with the five most important indicated by asterisks. A very short (one short paragraph maximum) description of the importance of each of these five pieces of work should be given. 4. A one-page statement from the candidate of his/her achievements and the purposes of their research. 5. Supporting statements from two referees are also required: the nominator or candidate should arrange for the referees' statements to be sent directly to the MGMS Membership Secretary. Complete applications should be sent to the Membership Secretary of MGMS, and may be sent electronically. It is the responsibility of the applicant to ensure that all relevant documents are sent to the Secretary by the required date. Criteria: The Award Panel shall decide the Award based on their assessment of the contribution of the candidate to the field of molecular modelling, molecular simulation and molecular graphics (all relevant areas of molecular modelling and related fields); these include the impact of their work; and the potential of the candidate to make further such contributions. This judgement shall be based on published work (articles in refereed journals, books and other publications) and also on other contributions such as computer software, databases and associated technology of benefit to molecular modellers; other indicators of esteem in the research community (research seminars and conference presentations; other awards; participation in the activities of MGMS and other learned societies); activities in publicizing molecular modelling, in increasing public awareness and understanding of the field, and in related education; the recommendations of the Referees; and patents or other related research outputs in molecular modelling. --=_alternative 0036596D802579A7_= Content-Type: text/html; charset="US-ASCII"
Call for Nominations: MGMS Silver Jubilee Prize

To support postdoctoral and young independent researchers, and to recognise our Silver Jubilee, MGMS has established a Silver Jubilee Prize, awarded to outstanding young researchers in the field. Previous winners include Dr. Nick Besley, Dr. Graeme Day, Dr. Cherif Matta and Dr. Andreas Bender.

Nominations are now sought for the 2012 Prize, which should be submitted to Membership Secretary, Dr. James Platts (Platts++Cardiff.ac.uk). The closing date is April 5th 2012. All aspects of each candidate's contributions to the field of molecular modelling and related areas (covering computational molecular science, including the development of methods, scientific hypotheses and insights, research presentations, patents, software and algorithms) may be considered by the Award Committee.

Purpose: The purpose of the MGMS Silver Jubilee Prize is to benefit the field of molecular modelling and its research community, and in particular to support young researchers in the field and to increase recognition of MGMS. There are currently very few prizes for young molecular modellers, compared to many awards for more 'traditional' physical chemistry.

Eligibility: Researchers (in academia or industry, with or without permanent positions) in molecular modelling, simulation and visualization, with up to 10 years of postdoctoral experience. Nominees should have no more than 10 years of postdoctoral experience at the closing date. Exceptions due to career breaks may also be considered at the discretion of the Award Committee (any such circumstances should be made clear in the application).

Prize: A prize of GBP500 and a commemorative medal will be awarded to the successful candidate at the discretion of MGMS (if applications of high enough quality are not received, MGMS may decide not to award the Prize in any given year).

Nominations: Candidates can be nominated by others or by themselves. An application should consist of:

1.  A covering letter nominating the candidate (self-nominations are accepted).
2.  A two-page c.v. of the nominee, including the date of award of their PhD.
3. A list of the nominee's publications and other research outputs, with the five most important indicated by asterisks. A very short (one short paragraph maximum) description of the importance of each of these five pieces of work should be given.
4.  A one-page statement from the candidate of his/her achievements and the purposes of their research.
5. Supporting statements from two referees are also required: the nominator or candidate should arrange for the referees' statements to be sent directly to the MGMS Membership Secretary.

Complete applications should be sent to the Membership Secretary of MGMS, and may be sent electronically. It is the responsibility of the applicant to ensure that all relevant documents are sent to the Secretary by the required date.

Criteria: The Award Panel shall decide the Award based on their assessment of the contribution of the candidate to the field of molecular modelling, molecular simulation and molecular graphics (all relevant areas of molecular modelling and related fields); these include the impact of their work; and the potential of the candidate to make further such contributions. This judgement shall be based on published work (articles in refereed journals, books and other publications) and also on other contributions such as computer software, databases and associated technology of benefit to molecular modellers; other indicators of esteem in the research community (research seminars and conference presentations; other awards; participation in the activities of MGMS and other learned societies); activities in publicizing molecular modelling, in increasing public awareness and understanding of the field, and in related education; the recommendations of the Referees; and patents or other related research outputs in molecular modelling.

--=_alternative 0036596D802579A7_=-- From owner-chemistry@ccl.net Fri Feb 17 09:17:00 2012 From: "Tamas Gunda tgunda2!=!puma.unideb.hu" To: CCL Subject: CCL: Creating "cartoony" molecular images Message-Id: <-46322-120217055519-23959-j9VzQDQ0EKdLnWp51kBV4w .. server.ccl.net> X-Original-From: "Tamas Gunda" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Fri, 17 Feb 2012 11:55:08 +0100 MIME-Version: 1.0 Sent to CCL by: "Tamas Gunda" [tgunda2(0)puma.unideb.hu] Mol2Mol ( http://www.gunda.hu/mol2mol ) can create pov-ray input files and there is an option for black & white images that look cartoon-like, such as http://www.gunda.hu/downloads/glucamin_bw.jpg The program creates now only black & white images, but the pov files can be very quickly and easily manually edited to add colours: http://www.gunda.hu/downloads/glucamin_col.jpg Now I'am thinking to add a coloured cartoon-like Pov-ray option in a next update. regards Tamas Gunda -------------------------------------------------- > From: "Billy McCann bwm0005() tigermail.auburn.edu" Sent: Wednesday, February 15, 2012 00:58 AM To: "Gunda, Gunda " Subject: CCL: Creating "cartoony" molecular images > > Sent to CCL by: Billy McCann [bwm0005 * tigermail.auburn.edu] > Greetings All. > > I'm attempting to create molecular images which are very "cartoony" in > nature, i.e. no lighting or shine on the atoms, bonds represented as thick > black lines, etc. > > For example, see the following image linked below: > http://www.auburn.edu/~bwm0005/sample2.jpg > > The software which was previously used is designed for an outdated > platform (classic Mac) and so I'm searching for a replacement. I've tried > many of the popular molecular imaging programs, but most create plastic > and/or metallic looking images even after tweaking the settings. > > The product with which I've come closest is Chemcraft. I adjusted the > configuration of the trial-ware version to produce the following image, > which is very close to my goal: > http://www.auburn.edu/~bwm0005/sample.jpg > > However, price may be an issue. > > Any suggestions for a less expensive or free alternative which you think > will suite my purposes would be greatly appreciated. > > > Sincerely, > > Billy > > > +++++++++++++++++++ > Billy Wayne McCann > Acevedo Research > Auburn University, Alabama > Office # = 334-844-6948 > +++++++++++++++++++> > From owner-chemistry@ccl.net Fri Feb 17 09:51:00 2012 From: "Daniel Jana dfjana(-)gmail.com" To: CCL Subject: CCL:G: Gaussian on a PC computer Message-Id: <-46323-120217084152-21781-7O3wSFnkpEl1TK1t9Bau2A . server.ccl.net> X-Original-From: Daniel Jana Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 17 Feb 2012 14:41:45 +0100 MIME-Version: 1.0 Sent to CCL by: Daniel Jana [dfjana__gmail.com] Hello, I also thought there was this 32-bit limitation and indeed I started writing a post similar to yours earlier on today. However, on the website they now mention a 64-bit version of Gaussian09W: http://www.gaussian.com/g_prod/g09w.htm I cannot confirm the availability of this version, since we use the linux one. But the issue seems solved. Cheers, Daniel On 17 February 2012 08:03, Gkourmpis, Thomas Thomas.Gkourmpis : borealisgroup.com wrote: > > Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis{:}borealisgroup.com] > Hello > > According to my chats with the guys in Gaussian the Windows version (what they call multicore) is a 32bit version so is able to use up to 2GB of RAM. The issue with using all the cores in a computer is in essence a matter of how much RAM can the program access, since Gaussian is using a system where the program itself decides how many processors will use. In principle it can use up to 4 but since you're limited by your RAM allocation most times it will use anything between 1 and 3. Also don't forget that the 2GB are total memory, so they're shared between the cores. Therefore in calculations that need a lot of memory like SCFs or frequency you're better off using one or two cores instead of four (the program will do that for you). > > In all if you want to get top performance from Gaussian either get the Linux version or pressure them to finish up and release the 64bit version for Windows :-) > > I hope this helps > Thomas > > -----Original Message----- >> From: owner-chemistry+thomas.gkourmpis==borealisgroup.com__ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com__ccl.net] On Behalf Of willsd{:}appstate.edu > Sent: Friday, February 17, 2012 2:10 AM > To: Gkourmpis, Thomas > Subject: CCL:G: Gaussian on a PC computer > > > Sent to CCL by: [willsd(a)appstate.edu] > While I am not sure about the windows version, the 64-bit (intel) linux version of G09 I use at my university will > certainly use all 8 cores I have on a shared memory node.  I think you must use the linda parallel version to run > jobs on multiple compute nodes, but I think the normal version requires nothing special to run on shared cores > using the same memory space. > Steve Williams > > ----- Original Message ----- >> From: "Ronald Cook cookrl(-)tda.com" > Date: Thursday, February 16, 2012 7:16 pm > Subject: CCL:G: Gaussian on a PC computer > To: "Williams, Steve " > >> Hi Rapha >> >> I have been running G09W calculations on a Windows XP system using >> an Intel >> i7-2700K processor.  The chip is normally clocked at 3.5GHz, but we >> havebeen running calculations for several months now with the system >> overclocked at 5GHz with no overheating problems.  We see about 30% >> decrease in computational time.  Furthermore, G09W does not use >> hyperthreading.  So If you go into the task manager and select >> processesand right click on G0W9 and then uncheck processors 4-7 >> (which are virtual >> anyway) and just use processors 0-3 you can get an additional 30% >> decreasein computational time. >> >> Ron >> >> On Thu, Feb 16, 2012 at 2:53 PM, Raphael Martinez >> raphaelmartinez1983++gmail.com wrote: >> >> > >> > Sent to CCL by: "Raphael  Martinez" [raphaelmartinez1983:- >> :gmail.com]> Hi everyone: >> > If I have an Intel quad core, 16GB ram computer with either linux or >> > Windows, does it Gaussian uses all 4 cores if I request to do so >> in the >> > input file? >> > If not, what would be the best processor to have in a personal >> computer to >> > run Gaussian? >> > Thanks >> > RaphaI> >> > >> > >> >> >> -- >> Ronald L Cook >> Principal Scientist >> TDA Research, Inc. >> cookrl++tda.com >> 303-940-2302http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis Email and any files transmitted with it are confidential and > intended solely for the use of the individual or the entity to whom > it is addressed. If you have received this Email by error, please > notify the sender and delete the material from any storage device. > Borealis extends no warranties and makes no representations as to > the accuracy or completeness of the information provided. It is the > customer's responsibility to inspect and test our products and > technical advice in order to satisfy itself as to the suitability > of the products and technical advice for the customer's particular > purpose.>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > From owner-chemistry@ccl.net Fri Feb 17 11:53:00 2012 From: "Philippe Bourassa philippe.bourassa|a|uqtr.ca" To: CCL Subject: CCL:G: Gaussian on a PC computer Message-Id: <-46324-120217093620-13954-/YdTg6+LcNFFwvqKQPRG2g---server.ccl.net> X-Original-From: Philippe Bourassa Content-Type: multipart/alternative; boundary=f46d042c647bdd628b04b929dd31 Date: Fri, 17 Feb 2012 09:36:13 -0500 MIME-Version: 1.0 Sent to CCL by: Philippe Bourassa [philippe.bourassa{=}uqtr.ca] --f46d042c647bdd628b04b929dd31 Content-Type: text/plain; charset=ISO-8859-1 The 64 bit version of Gaussian for Windows is already available, although only as a site license. 2012/2/17 Gkourmpis, Thomas Thomas.Gkourmpis : borealisgroup.com < owner-chemistry+*+ccl.net> > > Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis{:}borealisgroup.com] > Hello > > According to my chats with the guys in Gaussian the Windows version (what > they call multicore) is a 32bit version so is able to use up to 2GB of RAM. > The issue with using all the cores in a computer is in essence a matter of > how much RAM can the program access, since Gaussian is using a system where > the program itself decides how many processors will use. In principle it > can use up to 4 but since you're limited by your RAM allocation most times > it will use anything between 1 and 3. Also don't forget that the 2GB are > total memory, so they're shared between the cores. Therefore in > calculations that need a lot of memory like SCFs or frequency you're better > off using one or two cores instead of four (the program will do that for > you). > > In all if you want to get top performance from Gaussian either get the > Linux version or pressure them to finish up and release the 64bit version > for Windows :-) > > I hope this helps > Thomas > > -----Original Message----- > > From: owner-chemistry+thomas.gkourmpis==borealisgroup.com__ccl.net[mailto: > owner-chemistry+thomas.gkourmpis==borealisgroup.com__ccl.net] On Behalf > Of willsd{:}appstate.edu > Sent: Friday, February 17, 2012 2:10 AM > To: Gkourmpis, Thomas > Subject: CCL:G: Gaussian on a PC computer > > > Sent to CCL by: [willsd(a)appstate.edu] > While I am not sure about the windows version, the 64-bit (intel) linux > version of G09 I use at my university will > certainly use all 8 cores I have on a shared memory node. I think you > must use the linda parallel version to run > jobs on multiple compute nodes, but I think the normal version requires > nothing special to run on shared cores > using the same memory space. > Steve Williams > > ----- Original Message ----- > > From: "Ronald Cook cookrl(-)tda.com" > Date: Thursday, February 16, 2012 7:16 pm > Subject: CCL:G: Gaussian on a PC computer > To: "Williams, Steve " > > > Hi Rapha > > > > I have been running G09W calculations on a Windows XP system using > > an Intel > > i7-2700K processor. The chip is normally clocked at 3.5GHz, but we > > havebeen running calculations for several months now with the system > > overclocked at 5GHz with no overheating problems. We see about 30% > > decrease in computational time. Furthermore, G09W does not use > > hyperthreading. So If you go into the task manager and select > > processesand right click on G0W9 and then uncheck processors 4-7 > > (which are virtual > > anyway) and just use processors 0-3 you can get an additional 30% > > decreasein computational time. > > > > Ron > > > > On Thu, Feb 16, 2012 at 2:53 PM, Raphael Martinez > > raphaelmartinez1983++gmail.com wrote: > > > > > > > > Sent to CCL by: "Raphael Martinez" [raphaelmartinez1983:- > > :gmail.com]> Hi everyone: > > > If I have an Intel quad core, 16GB ram computer with either linux or > > > Windows, does it Gaussian uses all 4 cores if I request to do so > > in the > > > input file? > > > If not, what would be the best processor to have in a personal > > computer to > > > run Gaussian? > > > Thanks > > > RaphaI> > > > > > > > > > > > > -- > > Ronald L Cook > > Principal Scientist > > TDA Research, Inc. > > cookrl++tda.com > > 303-940-2302http://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThisEmail and any files transmitted with it are confidential and > intended solely for the use of the individual or the entity to whom > it is addressed. If you have received this Email by error, please > notify the sender and delete the material from any storage device. > Borealis extends no warranties and makes no representations as to > the accuracy or completeness of the information provided. It is the > customer's responsibility to inspect and test our products and > technical advice in order to satisfy itself as to the suitability > of the products and technical advice for the customer's particular > purpose.> > > --f46d042c647bdd628b04b929dd31 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable The 64 bit version of Gaussian for Windows is already available, although o= nly as a site license.

2012/2/17 Gkourmp= is, Thomas Thomas.Gkourmpis : borealis= group.com <owner-chemistry+*+ccl.net>

Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis{:}borealisgroup.com]
Hello

According to my chats with the guys in Gaussian the Windows version (what t= hey call multicore) is a 32bit version so is able to use up to 2GB of RAM. = The issue with using all the cores in a computer is in essence a matter of = how much RAM can the program access, since Gaussian is using a system where= the program itself decides how many processors will use. In principle it c= an use up to 4 but since you're limited by your RAM allocation most tim= es it will use anything between 1 and 3. Also don't forget that the 2GB= are total memory, so they're shared between the cores. Therefore in ca= lculations that need a lot of memory like SCFs or frequency you're bett= er off using one or two cores instead of four (the program will do that for= you).

In all if you want to get top performance from Gaussian either get the Linu= x version or pressure them to finish up and release the 64bit version for W= indows :-)

I hope this helps
Thomas

-----Original Message-----
> From: owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com__ccl.net [mailt= o:owner-chemistry+tho= mas.gkourmpis=3D=3Dborealisgroup.com__ccl.net] On Behalf Of willsd{:}appstate.edu
Sent: Friday, February 17, 2012 2:10 AM
To: Gkourmpis, Thomas
Subject: CCL:G: Gaussian on a PC computer


Sent to CCL by: [willsd(a)appstate.edu]
While I am not sure about the windows version, the 64-bit (intel) linux ver= sion of G09 I use at my university will
certainly use all 8 cores I have on a shared memory node. =A0I think you mu= st use the linda parallel version to run
jobs on multiple compute nodes, but I think the normal version requires not= hing special to run on shared cores
using the same memory space.
Steve Williams

----- Original Message -----
> From: "Ronald Cook cookrl(-)tda.com" <owner-chemistry() ccl.net>
Date: Thursday, February 16, 2012 7:16 pm
Subject: CCL:G: Gaussian on a PC computer
To: "Williams, Steve " <willsd() conrad.appstate.edu>

> Hi Rapha
>
> I have been running G09W calculations on a Windows XP system using
> an Intel
> i7-2700K processor. =A0The chip is normally clocked at 3.5GHz, but we<= br> > havebeen running calculations for several months now with the system > overclocked at 5GHz with no overheating problems. =A0We see about 30%<= br> > decrease in computational time. =A0Furthermore, G09W does not use
> hyperthreading. =A0So If you go into the task manager and select
> processesand right click on G0W9 and then uncheck processors 4-7
> (which are virtual
> anyway) and just use processors 0-3 you can get an additional 30%
> decreasein computational time.
>
> Ron
>
> On Thu, Feb 16, 2012 at 2:53 PM, Raphael Martinez
> raphaelmartinez1983++gm= ail.com <owner-chemistry++ccl.net> wrote:
>
> >
> > Sent to CCL by: "Raphael =A0Martinez" [raphaelmartinez1= 983:-
> :gmail.com]> Hi = everyone:
> > If I have an Intel quad core, 16GB ram computer with either linux= or
> > Windows, does it Gaussian uses all 4 cores if I request to do so<= br> > in the
> > input file?
> > If not, what would be the best processor to have in a personal > computer to
> > run Gaussian?
> > Thanks
> > RaphaI>
> >
> >
>
>
> --
> Ronald L Cook
> Principal Scientist
> TDA Research, Inc.
> cookrl++tda.com
> 303-94= 0-2302http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.= ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis Em= ail and any files transmitted with it are confidential and
intended solely for the use of the individual or the entity to whom
it is addressed. If you have received this Email by error, please
notify the sender and delete the material from any storage device.
Borealis extends no warranties and makes no representations as to
the accuracy or completeness of the information provided. It is the
customer's responsibility to inspect and test our products and
technical advice in order to satisfy itself as to the suitability
of the products and technical advice for the customer's particular
purpose.



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--f46d042c647bdd628b04b929dd31-- From owner-chemistry@ccl.net Fri Feb 17 14:19:00 2012 From: "James G Prudhomme jprudhomme%x%healthtech.com" To: CCL Subject: CCL: Structure-Based Drug Design: Predicting Biological and Kinetic Profile Message-Id: <-46325-120217114515-18946-steYR7b9dvBMAW9QR5Mn3g:server.ccl.net> X-Original-From: "James G Prudhomme" Date: Fri, 17 Feb 2012 11:45:11 -0500 Sent to CCL by: "James G Prudhomme" [jprudhomme(~)healthtech.com] *** Please distribute this message to your colleagues. Thank you. *** CHI and Bio-IT World Present the Twelfth Annual Structure-Based Drug Design: Predicting Biological and Kinetic Profiles from Structure June 6-8, 2012 Royal Sonesta Hotel Boston, Cambridge, MA http://www.healthtech.com/sbd About the event: Structure-based drug design took nearly two decades of multiple, parallel technological improvements to arrive at its current mainstream position in medicinal chemistry. Developments in computer graphics, high-power radiation sources, computational processing power, refinement protocols, virtual screening and crystallography were all necessary to create the environment for rapid, iterative structure-based drug discovery. Given the crisis facing the pharmaceutical industry in the translation of early stage drug discovery results, a different set of tools, concerned with algorithms and methods for developing best in class drugs that engage biological targets with kinetically optimized potency and selectivity will need to be refined. In this conference, we bring to focus recent advancements in this field from an experienced faculty. Keynote Address: Binding Kinetics in Drug Discovery David Swinney, Ph.D., CEO, Institute for Rare and Neglected Diseases Drug Discovery (iRND3) Themed Sessions: - Structure to Function - Free Energy Calculation and Molecular Dynamics Simulation - GPCR - Fragment-Based Design - Druggability and Kinetics-Based Drug Design - Trends and Advances Download a PDF brochure at http://www.healthtech.com/Conferences_Overview.aspx?ekfrm=111573&libID=111528 Early registration discounts end on March 9. Register at https://chidb.com/register/2012/sbd/reg.asp or call 781-972-5400. To inquire about sponsoring and/or exhibiting, contact Jon Stroup at 781-972-5483, jstroup()healthtech.com Please contact me with any questions. James Prudhomme Cambridge Healthtech Institute 250 First Avenue, Suite 300 Needham, MA 02494 jprudhomme()healthtech.com From owner-chemistry@ccl.net Fri Feb 17 18:53:00 2012 From: "Raphael Martinez raphaelmartinez1983[*]gmail.com" To: CCL Subject: CCL:G: Conformational search Message-Id: <-46326-120217185139-26572-HazTPtqV0buykhfPGCaT9w%server.ccl.net> X-Original-From: "Raphael Martinez" Date: Fri, 17 Feb 2012 18:51:37 -0500 Sent to CCL by: "Raphael Martinez" [raphaelmartinez1983(-)gmail.com] Hi Everyone, Is it possible to do a conformational search in Gaussian without specifying an specific parameter to change? I mean just to draw a molecule and "tell" Gaussian to search for "all" possible conformation that are close in energy to the minimum. If this is possible, how can I do it? how would be the command line in the input file? I do not know if I made my self clear, it is just that I use to do this with Hyperchem, just draw the molecule and run a conformational search Thanks a lot for the help