From owner-chemistry@ccl.net Wed May 17 06:45:00 2006 From: "Roger Kevin Robinson r.robinson_+_imperial.ac.uk" To: CCL Subject: CCL: Running Two jobs on a shared memory computer Message-Id: <-31767-060517060257-4523-doZTqY3Y13BDo2pyh24Mng/a\server.ccl.net> X-Original-From: Roger Kevin Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 17 May 2006 11:03:53 +0100 MIME-Version: 1.0 Sent to CCL by: Roger Kevin Robinson [r.robinson|,|imperial.ac.uk] Hi, I have several shared processor opterons. At the moment I can not run guassian on two shared memory processors with out it crashing. If I try to run two jobs separately the both end up running on the same processor. Is there any way to get both jobs to run on separate processors. Thanks Roger From owner-chemistry@ccl.net Wed May 17 08:21:00 2006 From: "Dipankar Roy dipankarroy*iitb.ac.in" To: CCL Subject: CCL:G: Running Two jobs on a shared memory computer Message-Id: <-31768-060517074835-9110-ggSUbLwqKNnxTUQE7yTpPQ/./server.ccl.net> X-Original-From: "Dipankar Roy" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Wed, 17 May 2006 17:18:09 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Dipankar Roy" [dipankarroy\a/iitb.ac.in] Hi, Use Linda available from Gaussian. -Dipankar Roy > Sent to CCL by: Roger Kevin Robinson [r.robinson|,|imperial.ac.uk] > Hi, > > I have several shared processor opterons. At the moment I can not > run guassian on two shared memory processors with out it crashing. > > If I try to run two jobs separately the both end up running on the same > processor. > > Is there any way to get both jobs to run on separate processors. > > Thanks Roger> > > > *********************************************** Dipankar Roy Graduate Student of Prof. R. B. Sunoj Computational Chemistry Laboratoty Dept. of Chemistry Indian Institute of Technology, Bombay India - 400076 Phone: +91-22-2576-4130(lab) *********************************************** GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. - PROF. LEN SHAPIRO, NDSU From owner-chemistry@ccl.net Wed May 17 09:41:01 2006 From: "Shobe, David dshobe+/-sud-chemieinc.com" To: CCL Subject: CCL:G: 3rd-row G3 G3MP2 and G3B3 under G03W? Message-Id: <-31769-060517093223-11583-ojeTGSJ58dQiffzb3z0E2Q!=!server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C679B6.44ED5C8C" Date: Wed, 17 May 2006 15:31:56 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe(!)sud-chemieinc.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C679B6.44ED5C8C Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Can one expect correct answers when calculating G3, G3MP2 or G3B3 energies = using Gaussian 03W for a species containing 3rd-row main group elements (K-= Ca, Ga-Br)? I ask because certain established basis sets (includng 6-31G*) were redefin= ed for the purposes of G3 calculations when the method was extended to 3rd-= row elements.=20 --David Shobe, Ph.D., M.L.S. S=FCd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. This e-mail message may contain confidential and / or privileged informatio= n. If you are not an addressee or otherwise authorized to receive this mess= age, you should not use, copy, disclose or take any action based on this e-= mail or any information contained in the message. If you have received this= material in error, please advise the sender immediately by reply e-mail an= d delete this message.=20 Thank you. ------_=_NextPart_001_01C679B6.44ED5C8C Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable 3rd-row G3 G3MP2 and G3B3 under G03W?

Can one expect correct answers when calcul= ating G3, G3MP2 or G3B3 energies using Gaussian 03W for a species containin= g 3rd-row main group elements (K-Ca, Ga-Br)?

I ask because certain established basis se= ts (includng 6-31G*) were redefined for the purposes of G3 calculations whe= n the method was extended to 3rd-row elements.

--David Shobe, Ph.D., M.L.S.
S=FCd-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a fire= wall.




This e-mail message may contain confidential and / or privileged infor= mation. If you are not an addressee or otherwise authorized to receive this= message, you should not use, copy, disclose or take any action based on th= is e-mail or any information contained in the message. If you have received= this material in error, please advise the sender immediately by reply e-ma= il and delete this message.
Thank you.
------_=_NextPart_001_01C679B6.44ED5C8C-- From owner-chemistry@ccl.net Wed May 17 10:43:00 2006 From: "Jim Kress ccl_nospam]![kressworks.com" To: CCL Subject: CCL:G: Running Two jobs on a shared memory computer Message-Id: <-31770-060517103546-6531-zAlRR4w4twQCrbh6X+RJVA a server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 17 May 2006 10:35:27 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam,+,kressworks.com] Or, you can use any of the many other, better programs than Gaussian, that use a modern parallel communication message passing methodology. Linda is old and expensive. Jim > -----Original Message----- > From: Dipankar Roy dipankarroy*iitb.ac.in > [mailto:owner-chemistry]![ccl.net] > Sent: Wednesday, May 17, 2006 8:35 AM > To: Kress, Jim > Subject: CCL:G: Running Two jobs on a shared memory computer > > Sent to CCL by: "Dipankar Roy" [dipankarroy\a/iitb.ac.in] Hi, > Use Linda available from Gaussian. > > -Dipankar Roy > > Sent to CCL by: Roger Kevin Robinson > [r.robinson|,|imperial.ac.uk] Hi, > > > > I have several shared processor opterons. At the moment > I can not > > run guassian on two shared memory processors with out it crashing. > > > > If I try to run two jobs separately the both end up running on the > > same processor. > > > > Is there any way to get both jobs to run on separate processors. > > > > Thanks Roger> > > > > > > > > > *********************************************** > Dipankar Roy > Graduate Student of Prof. R. B. Sunoj > Computational Chemistry Laboratoty > Dept. of Chemistry > Indian Institute of Technology, Bombay > India - 400076 > Phone: +91-22-2576-4130(lab) > *********************************************** > > GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A > THIMBLE OF WATER FROM A FIRE HYDRANT. > - PROF. LEN SHAPIRO, NDSU > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the ]![ sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > From owner-chemistry@ccl.net Wed May 17 12:30:00 2006 From: "Ross Walker ross!=!rosswalker.co.uk" To: CCL Subject: CCL:G: Running Two jobs on a shared memory computer Message-Id: <-31771-060517122425-12497-rzScLnB16JK1ng4xaeSNwg()server.ccl.net> X-Original-From: "Ross Walker" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 17 May 2006 09:24:13 -0700 MIME-Version: 1.0 Sent to CCL by: "Ross Walker" [ross]=[rosswalker.co.uk] Dear Roger, > I have several shared processor opterons. At the moment I can not > run guassian on two shared memory processors with out it crashing. > > If I try to run two jobs separately the both end up running > on the same > processor. > > Is there any way to get both jobs to run on separate processors. If by this you mean run two single processor Gaussian jobs at the same time on a dual processor machine this should just work. The operating system should take care of processor affinity and schedule on job (for a decent timeslice) on one cpu and the other on the other cpu. If it is not doing this then there is something seriously wrong with your system installation. How do you know they are both running on the same processor? Note 'top' by default on most versions of Linux now defaults to single cpu mode where only the overall system stats are reported and not individually by CPU. you can change top do display usage by cpu and also show the cpu number on which a process is running by modifying the file .toprc in your home directory. Here is mine: Id:a, Mode_altscr=0, Mode_irixps=1, Delay_time=1.000, Curwin=0 Def fieldscur=AEHIOQTWKNMbcdfgJplrsuvyzX winflags=30009, sortindx=10, maxtasks=0 summclr=1, msgsclr=1, headclr=3, taskclr=1 Job fieldscur=ABcefgjlrstuvyzMKNHIWOPQDX winflags=62777, sortindx=0, maxtasks=0 summclr=6, msgsclr=6, headclr=7, taskclr=6 Mem fieldscur=ANOPQRSTUVbcdefgjlmyzWHIKX winflags=62777, sortindx=13, maxtasks=0 summclr=5, msgsclr=5, headclr=4, taskclr=5 Usr fieldscur=ABDECGfhijlopqrstuvyzMKNWX winflags=62777, sortindx=4, maxtasks=0 summclr=3, msgsclr=3, headclr=2, taskclr=3 My apologies if I misunderstood your question. All the best Ross /\ \/ |\oss Walker | HPC Consultant and Staff Scientist | | San Diego Supercomputer Center | | Tel: +1 858 822 0854 | EMail:- ross++rosswalker.co.uk | | http://www.rosswalker.co.uk | PGP Key available on request | Note: Electronic Mail is not secure, has no guarantee of delivery, may not be read every day, and should not be used for urgent or sensitive issues. From owner-chemistry@ccl.net Wed May 17 15:46:01 2006 From: "frisch+*+gaussian.com (Michael Frisch)" To: CCL Subject: CCL:G: Running Two jobs on a shared memory computer Message-Id: <-31772-060517125837-4178-dSTmc4k7q7/tZkHuJp78Ew#server.ccl.net> X-Original-From: frisch-#-gaussian.com (Michael Frisch) Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Wed, 17 May 2006 11:53:58 -0400 Mime-Version: 1.0 Sent to CCL by: frisch##gaussian.com (Michael Frisch) On Wed, May 17, 2006 at 08:22:17AM -0400, Dipankar Roy dipankarroy*iitb.ac.in wrote: > Sent to CCL by: "Dipankar Roy" [dipankarroy\a/iitb.ac.in] > Hi, > Use Linda available from Gaussian. > You don't need Linda to run G03 either in parallel or separate jobs on an SMP system. You probably have some other configuration problem. Send details to help_+_gaussian.com and they'll assist you in sorting this out. > -Dipankar Roy > > Sent to CCL by: Roger Kevin Robinson [r.robinson|,|imperial.ac.uk] > > Hi, > > > > I have several shared processor opterons. At the moment I can not > > run guassian on two shared memory processors with out it crashing. > > > > If I try to run two jobs separately the both end up running on the same > > processor. > > > > Is there any way to get both jobs to run on separate processors. > > > > Thanks Roger> > > > > > > > > > *********************************************** > Dipankar Roy > Graduate Student of Prof. R. B. Sunoj > Computational Chemistry Laboratoty > Dept. of Chemistry > Indian Institute of Technology, Bombay > India - 400076 > Phone: +91-22-2576-4130(lab) > *********************************************** > > GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE > GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. > - PROF. LEN SHAPIRO, NDSU> > >