From chemistry-request@www.ccl.net Wed Sep 30 05:34:37 1998 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA22120 Wed, 30 Sep 1998 05:34:34 -0400 (EDT) Received: from localhost (steven@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with SMTP id LAA22070 for ; Wed, 30 Sep 1998 11:37:09 +0100 Date: Wed, 30 Sep 1998 11:37:08 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, could anyone point me to some references to vibrational averaging in ESR? steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From chemistry-request@www.ccl.net Wed Sep 30 07:58:44 1998 Received: from bbhm.na.pg.com (bbhm.na.pg.com [192.44.184.159]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA22408 Wed, 30 Sep 1998 07:58:43 -0400 (EDT) From: shelley.jc@pg.com Received: from bbhm.na.pg.com (bbhm.na.pg.com [192.44.184.159]) by bbhm.na.pg.com (8.8.8/8.8.8) with ESMTP id HAA02797 for ; Wed, 30 Sep 1998 07:56:19 -0400 (EDT) Received: (from x400@localhost) by bbhm.na.pg.com (8.7.6/8.7.3) id HAA02791 for chemistry@www.ccl.net; Wed, 30 Sep 1998 07:56:18 -0400 (EDT) Received: by MCI; Wed, 30 Sep 1998 7:54:00 -0400 Date: Wed, 30 Sep 1998 7:54:00 -0400 Subject: Re: CCL:books for theor. chem. To: chemistry@www.ccl.net Message-Id: X-Mailer: Worldtalk (NetJunction 4.6-g1)/STREAM In response to Bernd Engels query for good books about theoretical chemistry: I have used and highly recommend the book by D. Frenkel and B. Smit, "Understanding Molecular Simulation: from Algorithms to Applications", Academic Press, 1996, for people who want to write their own simulation codes, particularly for people who are interested in studying phase behavior using simulations. It is very up-to-date and understandable. John C. Shelley Scientist Corporate Research Division The Procter & Gamble Company Miami Valley Laboratories Rt. 27, 11810 E. Miami River Road Ross (Butler County), OH 45061, USA Phone: 513-627-0078 Fax: 513-627-1233 shelley.jc@pg.com From chemistry-request@www.ccl.net Wed Sep 30 08:49:19 1998 Received: from romeo.ic.ac.uk (romeo.ic.ac.uk [155.198.5.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA22792 Wed, 30 Sep 1998 08:49:14 -0400 (EDT) Received: from oban.cc.ic.ac.uk [155.198.5.28] by romeo.ic.ac.uk with smtp (Exim 1.62 #1) id 0zOLgP-00036Z-00; Wed, 30 Sep 1998 13:48:42 +0100 Received: from mtcmsag1.mt.ic.ac.uk ([155.198.96.22] helo=mtcmsa.mt.ic.ac.uk ident=root) by oban.cc.ic.ac.uk with smtp (Exim 1.90 #1) for CHEMISTRY@www.ccl.net id 0zOLgO-0006kF-00; Wed, 30 Sep 1998 13:48:41 +0100 Received: from afmimage.mt.ic.ac.uk by mtcmsa.mt.ic.ac.uk (5.x/4.1) id AA15350; Wed, 30 Sep 1998 13:48:39 +0100 Message-Id: <3.0.5.32.19980930133706.008a7850@icex5.cc.ic.ac.uk> X-Sender: ic\seth\s.hogg@icex5.cc.ic.ac.uk X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Wed, 30 Sep 1998 13:37:06 +0000 To: CHEMISTRY@www.ccl.net From: Simon Hogg Subject: choice of basis set? Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Forgive the (rather basic) question, but how do you decide which basis set to use (e.g. Huzinaga, vs. Pople)? Is it just a matter of trying which one works 'best' for your particular application and then sticking with that for similar problems. Secondly, how do you count how many basis functions you are using in a calculation? Knowing the 'size' of the calculation increases as (n^4)/8 (n=number of basis functions) how do you count the number of functions, knowing the atom, the number of electrons, the number of orbitals and the basis set? E.g. how many basis functions does CH4 at 3-21G have? -- Simon Hogg, Imperial College, London, UK Tel. +44 171 589 5111 ext. 56721 Fax. +44 171 584 3194 Email: s.hogg@ic.ac.uk Glass-List: glass-list@ic.ac.uk PGP: Key ID 0x4C048B49 Send "get public key" as subject for key FingerPrint B9C7 4E40 C73D 0E15 15E0 D6C6 79C4 AB59 4C04 8B49 From chemistry-request@www.ccl.net Wed Sep 30 08:56:07 1998 Received: from hermes.aston.ac.uk (hermes.aston.ac.uk [134.151.79.46]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA22857 Wed, 30 Sep 1998 08:56:06 -0400 (EDT) From: chaudash@aston.ac.uk Received: from pharm78100.aston.ac.uk (pharm7145.aston.ac.uk) [134.151.78.100] by hermes.aston.ac.uk with smtp (Exim 1.82 #3) id 0zOLoj-0006Cn-00; Wed, 30 Sep 1998 13:57:18 +0100 Comments: Authenticated sender is Organization: aston.ac.uk To: chemistry@www.ccl.net Date: Wed, 30 Sep 1998 13:58:08 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: GAMESS reference Reply-to: @aston.ac.uk Priority: normal X-mailer: Pegasus Mail for Windows (v2.54) Message-Id: Hi ccl'ers, Could someone tell me what reference to site if I was using the GAMESS package. many thanks Shaqil From chemistry-request@www.ccl.net Wed Sep 30 10:23:04 1998 Received: from darkwing.uoregon.edu (genghis@darkwing.uoregon.edu [128.223.142.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA29330 Wed, 30 Sep 1998 10:23:03 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.8.8/8.8.8) with SMTP id HAA09462 for ; Wed, 30 Sep 1998 07:23:03 -0700 (PDT) Date: Wed, 30 Sep 1998 07:23:02 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: geom. opt. problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, I'm doing a DFT calculation on dibenzenechromium (BPW91/TZV), and for some reason, the geometry will not converge. The forces stay high and almost constant, while the displacements are converged. I've tried calculating the force constants at the first point, and optimizing in both redundant internal coordinates and cartesians, but the problem remains. The energy comes down slowly, then rises for one iteration, then drops slowly again. Any ideas as to the cause of this behavior, and what I can do to correct for it? I'm using Gaussian94. Best wishes to all, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From chemistry-request@www.ccl.net Wed Sep 30 11:04:57 1998 Received: from ucs.orst.edu (pughj@UCS.ORST.EDU [128.193.4.5]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA10720 Wed, 30 Sep 1998 11:04:56 -0400 (EDT) Received: from localhost (pughj@localhost) by ucs.orst.edu (8.9.1/8.9.1) with SMTP id IAA12810 for ; Wed, 30 Sep 1998 08:04:56 -0700 (PDT) Date: Wed, 30 Sep 1998 08:04:56 -0700 (PDT) From: James Pugh To: chemistry@www.ccl.net Subject: carbene calculations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Our lab is heavily involved in the computational study of carbenes (both singlet and triplet) and related diradicals. Currently, we are using the b3lyp/6-311+g(3df,2p)//b3lyp/6-31g(d,p) method. Our calculations show this to give nice agreement to experimental data for the singlet - triplet gap of methylene carbene. In searching the literature there are several examples of other groups also using DFT methods for carbenes. But there are probably just as many using a multiconfigurational self consistent field method (MCSCF or CASSCF in Gaussian). My question is a follows: Does anyone else have experience with similiar calculations and more importantly - which method would be the preferred or more correct approach. Any assistance would be greatly appreciated. I will summarize all responses. Jim Pugh Freeman Research Group Department of Chemistry Oregon State University e-mail: pughj@ucs.orst.edu From chemistry-request@www.ccl.net Wed Sep 30 13:06:18 1998 Received: from ghiberti.pch.nat.tu-bs.de (ghiberti.pch.nat.tu-bs.de [134.169.41.187]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA26462 Wed, 30 Sep 1998 13:06:12 -0400 (EDT) Received: from brunelleschi.pch.nat.tu-bs.de by ghiberti.pch.nat.tu-bs.de (5.65v4.0/1.1.19.2/05Mar98-0504) id AA11369; Wed, 30 Sep 1998 19:06:04 +0200 From: Robert Gdanitz Received: by brunelleschi.pch.nat.tu-bs.de (5.65v4.0/1.1.10.5/02Mar98-0611PM) id AA08011; Wed, 30 Sep 1998 19:06:03 +0200 Message-Id: <9809301706.AA08011@brunelleschi.pch.nat.tu-bs.de> Subject: Atomic or nuclear masses for He2? To: chemistry@www.ccl.net (Computational Chemistry List) Date: Wed, 30 Sep 1998 19:06:03 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear collegues: I have calculated the interaction potential of He2 with (explicitly correlated) r12-MR-ACPF. When computing the molecular constants (R_0 and D_0), the question arises whether to use atomic or nuclear masses. As you know, He2 is so weakly bound that these different approaches have a quite noticeable influence on, e.g. R_0 of 0.5 Angstroms. While nuclear masses are clearly the correct choice in the Born-Oppenheimer (clamped-nuclei) approximation, I am not sure, if the (traditional) use of atomic masses would not result in more accurate molecular constants. My arguments follow from the work of Bunker and Moss [Mol. Phys. 33 (1977) 417] who *derived* a Hamiltonian of a vibrating and rotating singlet-sigma diatomic which accounts for the effects of excited states and which contains *effective* reduced masses for vibration (u_v) and rotation (u_r). Using the accurate adiabatically corrected H_2 potential of Kolos and Wolniewicz, Bunker et al. [Mol. Phys. 33 (1977) 425] fitted this Hamiltonian to the experimental vibra- tion-rotation energy levels of the ground state of D_2 by adjusting u_v and fixing u_r to the nuclear reduced mass. Of course, since there is no rotationa- lly excited state of He2, u_r is not needed here. The resulting u_v was found to be close to the atomic reduced mass. Thus, by the use of the atomic reduced mass in the treatment of the vibrating D_2 (at least), one approximately accounts for the non-adiabatic corrections due to the break- down of the Born-Oppenheimer approximation. In principle, from the comparable nuclear masses, this argument might also hold for He2. In this case, however, the vibrational zero-point energy is very low (~ 11 K ~ 35 uHartree) and thus it is difficult to understand that the electrons cannot instantaneously follow the nuclear motion. So what is the right choice for He2: atomic or nuclear masses? Best Regards Robert -- Robert J. Gdanitz Institut f. Physikalische u.Theoretische Chemie Phone: +49 531 391-5370 Technische Universitaet Braunschweig Fax: +49 531 391-5832 Hans-Sommer-Str. 10 email: r.gdanitz@tu-bs.de D-38106 Braunschweig, Germany From chemistry-request@www.ccl.net Wed Sep 30 13:32:16 1998 Received: from macondo.dmu.ac.uk (macondo.dmu.ac.uk [146.227.1.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA26906 Wed, 30 Sep 1998 13:32:09 -0400 (EDT) Received: from brains.eng.dmu.ac.uk (brains.eng.dmu.ac.uk [146.227.22.1]) by macondo.dmu.ac.uk (8.8.8/8.8.8) with SMTP id RAA25349 for ; Wed, 30 Sep 1998 17:38:40 GMT Received: from tuvok.dmu.ac.uk (tuvok [146.227.21.107]) by brains.eng.dmu.ac.uk (8.6.12/8.6.12) with ESMTP id SAA09680 for ; Wed, 30 Sep 1998 18:38:23 +0100 Received: by tuvok.dmu.ac.uk (SMI-8.6/SMI-SVR4) id SAA12727; Wed, 30 Sep 1998 18:26:30 +0100 Date: Wed, 30 Sep 1998 18:26:30 +0100 From: hobina@dmu.ac.uk (Hobina Rajakaruna Research Mech Eng) Message-Id: <199809301726.SAA12727@tuvok.dmu.ac.uk> To: chemistry@www.ccl.net Subject: Cp and Vapour pressure data of R-113 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-MD5: 9bFcSZTC0b+kSmFB+80wQQ== Hello; Can someone Email me where to find vapour pressure and specific heat capacity data (or functions to calculate these) for triclorofluoroethane (R-113). Thanks in Advance -------------------------------------- | Dr. Hobina Rajakaruna | | De Montfort University | | Dept. of Mech. and Manf. Eng. | | Queens Building Leicester LE1 9BH | | hobina@dmu.ac.uk +44 0116 2577096 | ______________________________________ From chemistry-request@www.ccl.net Wed Sep 30 13:49:13 1998 Received: from ccr.dsi.uanl.mx (ccr.dsi.uanl.mx [148.234.15.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA27062 Wed, 30 Sep 1998 13:49:12 -0400 (EDT) Received: by ccr.dsi.uanl.mx (MX V4.2 VAX) id 1391; Wed, 30 Sep 1998 11:00:30 CST6 Date: Wed, 30 Sep 1998 11:00:29 CST6 From: Victor Manuel Rosas Garcia To: CHEMISTRY@www.ccl.net Message-ID: <009CCFEA.00162562.1391@ccr.dsi.uanl.mx> Subject: Ceramics modeling Hello everybody, Can anyone out there recommend some software suitable for modeling ceramics? I recall there is a program called MOSOL, which I believe is a solid-state version of MOPAC, but I have no idea how to get it. Any experiences someone wants to share about working with MOSOL? In case someone needs more background, I am the "guy-who-knows-modeling" around here (focused mostly on organic reaction mechanisms), and there is a growing ceramics research group, so some people approached me to inquire about the feasibility of modeling ceramics. I don't have a specific problem yet. My platform is an RS/6000 workstation. Any suggestions are welcome. Thanx Victor From chemistry-request@www.ccl.net Wed Sep 30 15:50:36 1998 Received: from mdli.com (gateway.mdli.com [208.200.221.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA28171 Wed, 30 Sep 1998 15:50:34 -0400 (EDT) Received: from puffin.mdli.com ([191.254.19.10]) by gateway.mdli.com with ESMTP id <15311>; Wed, 30 Sep 1998 12:42:26 -0700 Received: from guenter-95l.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id MAA03252; Wed, 30 Sep 1998 12:49:54 -0700 (PDT) Received: by localhost with Microsoft MAPI; Wed, 30 Sep 1998 12:47:12 -0700 Message-ID: <01BDEC70.71E88CC0.guenter@mdli.com> From: Guenter To: "'CHMINF-L'" , "'Computational Chemistry List'" , "'Diversity LIst'" , "'isisforum'" , "'Medicinal Chemistry List'" Cc: "'Guenter Grethe'" Subject: Reminder - Fifth International Conference on Chemical Structures Date: Wed, 30 Sep 1998 12:47:10 -0700 X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="---- =_NextPart_000_01BDEC70.71F02DE0" This announcement has been posted on several listservers. I apologize for any duplication. !!!!! REMINDER !!!!! REMINDER !!!! FIFTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES Sunday, June 6 through Thursday, June 10, 1999 Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association (CSA) Chemistry-Information Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) With the Fifth International Conference on Chemical Structures we continue this well established conference series that begun in 1973 as a workshop on "Computer Representation and Manipulation of Chemical Information" sponsored by the NATO Advanced Study Institute and thereafter was held under its new name in 1987, 1990, 1993, and 1996. The 1999 Conference should continue the high standard of technical presentations and discussions that characterized all previous conferences. The Leeuwenhorst Congress Center in Noordwijkerhout is a modern comprehensive center near Leiden in a quiet rural setting close to the dunes and the beach. The Center is located between Amsterdam and Den Haag and readily accessible from major European cities by train or automobile. The conference will consist of several plenary sessions and an extended poster session; all submitted papers will be reviewed by a Scientific Review Committee. Additionally, there will be a new-product review session and exhibition featuring both commercially available software and databases as well as software from research projects. Because of significant additions to the facilities at the Congress Center a large area (Atrium) adjacent to the lecture hall will be used for the exhibition and posters, open on Monday and Tuesday from 9 AM to 10 PM. Note: Detailed information about the conference, including "Call for Papers" and registration, will be available at the end of October on our website (through ChemWeb) and on several listservers. All correspondence for this conference will be in electronic format. Scientific Review Committee: Professor Johann Gasteiger, University of Erlangen - Nurnberg Dr. Vincent van Geerestein, N.V.Organon Dr. Guenter Grethe, MDL Information Systems, Inc. Dr. Gerald Maggiora, Pharmacia & Upjohn, Inc. Professor Peter Willett, University of Sheffield -------------------------- Topics that are likely to be presented at the conference are listed below, but we welcome contributions in any aspect of the computer handling of chemical structure information. Combinatorial chemistry and molecular diversity library design and method validation manipulation of large libraries of structures and associated data virtual libraries, applications and new methods clustering and diversity analysis synthetic methodologies New media and methodologies web technology and its effect on chemical information electronic publishing exchange formats Molecular modeling and managing three-dimensional databases use of modeling in new compound discovery computational methods representation and searching of conformationally flexible compounds molecular similarity Chemical synthesis representation and searching of chemical reactions prediction of chemical syntheses and reaction products post-search manipulation of large hitlists Others representation and manipulation of biomacromolecules, polymers, and inorganic compounds, including ceramic and composites structure-activity and structure-property relationships de novo and structure-based design prediction of molecular properties new algorithms for searching and managing chemical structures structure elucidation If you have any questions please free to contact me at the addresses shown below: Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA +1 510 895-1313 (ext.1430) [voice] +1 510 614-3638 [fax] guenter@mdli.com From chemistry-request@www.ccl.net Wed Sep 30 16:35:10 1998 Received: from ice.lanl.gov (ice.lanl.gov [128.165.22.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA28921 Wed, 30 Sep 1998 16:35:09 -0400 (EDT) Received: from localhost (mchalla@localhost) by ice.lanl.gov (8.8.7/8.8.7) with SMTP id OAA10269; Wed, 30 Sep 1998 14:28:16 -0600 Date: Wed, 30 Sep 1998 14:28:16 -0600 (MDT) From: Matt Challacombe To: Adrian Turjanski cc: chemistry@www.ccl.net Subject: Re: CCL:linux memory availability In-Reply-To: <36110F22.50DB4B9E@q1.fcen.uba.ar> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Adrian, If I understand your question properly, LINUX only sees 64MB, while you have 128. To get it to see the full 128, put the following line in /etc/lilo.conf: append="mem=128" Then at the prompt type lilo and reboot. Cheers, Matt +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ Matt Challacombe Los Alamos National Laboratory http://www.t12.lanl.gov/~mchalla/ Theoretical Division email: mchalla@t12.lanl.gov Group T-12, Mail Stop B268 phone: (505) 665-5905 Los Alamos, New Mexico 87545 fax: (505) 665-3909 +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ On Tue, 29 Sep 1998, Adrian Turjanski wrote: > > Dear CCLers > I'd like to know whether is possible to set the memory availability > for each user in a linux environment. We have a machine with 128 MB > RAM but only allows each user to use up to 64 MB. > If someone can help us, we'll thank a lot. > Regards, > Adrian > > Adrian Turjanski > Universidad de Buenos Aires > Argentina > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > > From chemistry-request@www.ccl.net Wed Sep 30 17:09:49 1998 Received: from xanes.etsiig.uniovi.es (xanes.etsiig.uniovi.es [156.35.41.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA29169; Wed, 30 Sep 1998 17:09:47 -0400 (EDT) Received: from pinon.ccu.uniovi.es by xanes.etsiig.uniovi.es (PMDF V5.1-10 #4541) with ESMTP id <01J2FO36K1Y28WVZXF@xanes.etsiig.uniovi.es>; Wed, 30 Sep 1998 23:13:12 +0200 (MET) Received: (from pueyo@localhost) by pinon.ccu.uniovi.es id XAA03771; Wed, 30 Sep 1998 23:08:28 +0200 (METDST) Date: Wed, 30 Sep 1998 23:08:28 +0200 (METDST) From: Victor Lua~na Subject: Re: CCL:linux memory availability To: chemistry-request@www.ccl.net, chemistry@www.ccl.net Message-id: <199809302108.XAA03771@pinon.ccu.uniovi.es> MIME-version: 1.0 Content-type: text/plain; charset=X-roman8 Content-transfer-encoding: 7bit > From: Adrian Turjanski > Subject: CCL:linux memory availability > Dear CCLers > I'd like to know whether is possible to set the memory availability > for each user in a linux environment. We have a machine with 128 MB > RAM but only allows each user to use up to 64 MB. If you enforce users to run their calculations through a queue system like NQS, you can define resource limitations for each type of queue: memory, disk, cpu time, etc. > If someone can help us, we'll thank a lot. > Regards, > Adrian > Adrian Turjanski > Universidad de Buenos Aires From chemistry-request@www.ccl.net Wed Sep 30 19:10:07 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA29959 Wed, 30 Sep 1998 19:10:06 -0400 (EDT) Received: from t12mail.lanl.gov (t12mail.lanl.gov [128.165.22.99]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id TAA05661 for ; Wed, 30 Sep 1998 19:10:06 -0400 (EDT) Received: from t12.lanl.gov (earth.lanl.gov [128.165.22.3]) by t12mail.lanl.gov (8.9.1a/8.9.1) with ESMTP id RAA03838; Wed, 30 Sep 1998 17:09:04 -0600 (MDT) Sender: mchalla@t12mail.lanl.gov Message-ID: <3612BA10.3A7C71B0@t12.lanl.gov> Date: Wed, 30 Sep 1998 17:09:04 -0600 From: "Matt Challacombe (T-12)" Organization: Los Alamos National Laboratory X-Mailer: Mozilla 4.06C-SGI [en] (X11; I; IRIX64 6.5 IP27) MIME-Version: 1.0 Newsgroups: comp.parallel.mpi CC: mchalla@t12.lanl.gov, extreme-linux@acl.lanl.gov, chemistry@ccl.net, dqs@scri.fsu.edu Subject: MPI and DQS Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I have the following DQS and MPI difficulties I hope ya'll can help me with (Linux 2.0.35, MPICH 1.1.1, and DQS 3.2.3). Firstly, I have 8 dual nodes. There are two clusters, a PARALLEL cluster with queues that are superior to those in a SERIAL cluster. Problem 1. If I specify 4 processors, eg. #$ -l qty.eq.4.and.PARALLEL but tell mpirun to use 8 processors (to take advantage of the SMP) as for example, mpirun -nolocal -np 8 cpi > cpi.out I find that the run has taken place on all 8 nodes! Is there a way to get the machines allocated by DQS, so that I can pass it to mpirun as a machinefile? Is there another fix? Problem 2. If there are SERIAL jobs running on each node, and I run an MPI job using the queues in the PARALLEL cluster, the node acting as the MPI_HOST will suspend the SERIAL job on that node, but the rest of the active PARALLEL queues do not suspend the SERIAL jobs that are running. Cheers, Matt +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ Matt Challacombe Los Alamos National Laboratory http://www.t12.lanl.gov/~mchalla/ Theoretical Division email: mchalla@t12.lanl.gov Group T-12, Mail Stop B268 phone: (505) 665-5905 Los Alamos, New Mexico 87545 fax: (505) 665-3909 +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+