From owner-chemistry@ccl.net Thu Feb 18 08:35:01 2010 From: "Harald Lanig harald.lanig{=}chemie.uni-erlangen.de" To: CCL Subject: CCL: New Bursaries and Plenary Speaker - Molecular Modeling Workshop 2010 in Erlangen, Germany Message-Id: <-41280-100218054747-26578-2t+iDqin8OgH0ZX0HMBKAQ/./server.ccl.net> X-Original-From: Harald Lanig Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Date: Thu, 18 Feb 2010 10:51:11 +0100 MIME-Version: 1.0 Sent to CCL by: Harald Lanig [harald.lanig-*-chemie.uni-erlangen.de] Dear list subscribers, this year, the traditional Molecular Modeling Workshop in Erlangen (formerly known as "Darmstadt workshop") takes place on March, Monday 15th - Tuesday 16th, 2010. Starting on Monday after lunch should allow to avoid travelling on weekend keeping the expenses at a minimum. ####### Plenary Speakers ####### We are very happy to announce that now three leading experts in their field have agreed to give a plenary talk at the meeting: Prof. Holger Gohlke Heinrich-Heine-Universität Duesseldorf PD Dr. Dirk Zahn MPI für Chemische Physik fester Stoffe Dresden Dr. David M. Smith Rudjer Boskovic Institute Zagreb, Croatia ####### Bursaries available ####### There are still a limited number of MGMS-DS travel bursaries for students available upon request. Additionally, we are very happy to offer two EUR 250,-- travel bursaries sponsored by the Chemical Computing Group. Please apply for all support to harald.lanig[*]chemie.uni-erlangen.de ####### Poster and Lecture Awards ####### As in the past years, there will be two Poster Awards of EUR 100,-- each and three Lecture Awards for the best talks: 1st Winner: Travel bursary to the Young Modellers Forum in the United Kingdom (travel expenses are reimbursed up to EUR 500) 2nd Winner: EUR 200,-- travel expenses reimbursement 3rd Winner: EUR 100,-- travel expenses reimbursement Only undergraduate and graduate research students qualify for the poster and lecture awards. As every year, an interesting and successful workshop depends on your contributions. Therefore let me invite you to submit talks and/or poster titles via the registration form accessible on the workshop Web site http://www.chemie.uni-erlangen.de/ccc/conference/mmws10/ The deadline for all submissions is February 28th, 2010. I am looking forward to meeting you in Erlangen soon! -Harald Lanig -- ------------------------------------------------------------------------ Dr. Harald Lanig Universitaet Erlangen/Nuernberg Computer-Chemie-Centrum Naegelsbachstr. 25, D-91052 Erlangen Phone +49(0)9131-85 26525 harald DOT lanig AT chemie.uni-erlangen.de Fax +49(0)9131-85 26565 http://www.chemie.uni-erlangen.de/lanig ------------------------------------------------------------------------ From owner-chemistry@ccl.net Thu Feb 18 11:50:00 2010 From: "Georg Lefkidis lefkidis+*+physik.uni-kl.de" To: CCL Subject: CCL:G: Compiling Gaussian 09 Message-Id: <-41281-100218113236-28209-NXiF5WPR9HXwNjj9BqvbrQ+/-server.ccl.net> X-Original-From: "Georg Lefkidis" Content-Language: de Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 18 Feb 2010 16:59:18 +0100 MIME-Version: 1.0 Sent to CCL by: "Georg Lefkidis" [lefkidis|-|physik.uni-kl.de] Hello everyone, I have been unsuccessfully trying to compile Gaussian 09 on an IBM Aix 5.3 machine. Everything rungs smoothly until the linking part, where I keep getting the error: xlf_r -q64 -qintsize=8 -qrealsize=8 -qextname -qarch=auto -qphsinfo -qcharlen=32760 -NQ700000 -NT2400000 -ND150000 -NQ800000 -qspill=10000 -qmaxmem=-1 -qhalt=s -qdpc -qxlf77=leadzero -qtune=auto -qcache=auto -qthreaded -qnosave -O2 -qsmp=noauto -o g09 ml0.o utila.o /zdisk/soft/ab-initio/g09root/g09/bsd/libf77blas-rs6k-p4.a /zdisk/soft/ab-initio/g09root/g09/bsd/libatlas-rs6k-p4.a -lxlsmp -lxlf90_r -lbsd -lg -lc -lm ld: 0711-317 ERROR: Undefined symbol: .omp_set_nested_ ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more information. make: The error code from the last command is 8. Stop. if ( -e flc ) then endif chmod -R o-rwx amber.prm amber98.prm basis blas-generic.F bsd c8609.F chkchk.F commonb.inc commonb2.inc commonlab.inc commonlp2.inc commonmol.inc commonmol2.inc commonz.inc copychk.F cphfutil.F cubegen.F cubman.F demofc.F dftba.prm dinautil.F dreiding.prm dummy-narch.F dummy.F ertgen.inc formchk.F freqchk.F freqmem.F gau-cpp gau-fsplit gau-machine gauopt.F gauoptl.F gautraj.F ghelp.F ghelp.hlp ham506.F l1.F l1002.F l1003.F l101.F l1014.F l102.F l103.F l105.F l106.F l107.F l108.F l109.F l110.F l1101.F l1102.F l111.F l1110.F l1111.F l1112.F l113.F l114.F l115.F l116.F l117.F l118.F l120.F l121.F l122.F l123.F l124.F l202.F l301.F l302.F l303.F l308.F l310.F l311.F l314.F l316.F l318.F l319.F l401.F l402.F l405.F l502.F l503.F l506.F l508.F l510.F l601.F l602.F l604.F l607.F l608.F l609.F l610.F l701.F l702.F l703.F l716.F l801.F l802.F l804.F l811.F l901.F l902.F l903.F l904.F l905.F l906.F l908.F l913.F l914.F l915.F l916.F l918.F l923.F l9999.F lapack-generic.F make.log make2.log ml0.F ml0.o mm.F mm2.prm newzmat.F ntran.inc oplsaa.prm osutil.F putil.F putil.hlp qpstat.inc repall.inc rwfdump.F separ.inc tests uff.prm unfchk.F util.a util.hlp utila.o utilam.F utilnz.F wrappers.F xcind.inc Anyone has an idea why the libraries are not correctly invoked? Thanks a lot George ------------------------------------------------------------------- Dr. Georg Lefkidis Dept. of Physics University of Kaiserslautern PO Box 3049 67653 Kaiserslautern e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de Tel.: +49 631 205 3207 ------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Feb 18 13:43:01 2010 From: "Herbert Fruchtl herbert.fruchtl/./st-andrews.ac.uk" To: CCL Subject: CCL:G: Compiling Gaussian 09 Message-Id: <-41282-100218124005-24111-xgckZ2hr9Lhtwmlv9HKTMg!=!server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 18 Feb 2010 17:39:36 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl~!~st-andrews.ac.uk] I have no recent experience with IBM compilers, but it looks like some of your code (or libraries) has been compiled with OpenMP support, but the link step doesn't use it. You probably just have to add the OpenMP flag (whatever that is for xlf) to the link flags. HTH, Herbert Georg Lefkidis lefkidis+*+physik.uni-kl.de wrote: > Sent to CCL by: "Georg Lefkidis" [lefkidis|-|physik.uni-kl.de] > Hello everyone, > > I have been unsuccessfully trying to compile Gaussian 09 on an IBM Aix 5.3 > machine. Everything rungs smoothly until the linking part, where I keep > getting the error: > > xlf_r -q64 -qintsize=8 -qrealsize=8 -qextname -qarch=auto -qphsinfo > -qcharlen=32760 -NQ700000 -NT2400000 -ND150000 -NQ800000 -qspill=10000 > -qmaxmem=-1 -qhalt=s -qdpc -qxlf77=leadzero -qtune=auto -qcache=auto > -qthreaded -qnosave -O2 -qsmp=noauto -o g09 ml0.o utila.o > /zdisk/soft/ab-initio/g09root/g09/bsd/libf77blas-rs6k-p4.a > /zdisk/soft/ab-initio/g09root/g09/bsd/libatlas-rs6k-p4.a -lxlsmp -lxlf90_r > -lbsd -lg -lc -lm > ld: 0711-317 ERROR: Undefined symbol: .omp_set_nested_ > ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more > information. > make: The error code from the last command is 8. > > > Stop. > if ( -e flc ) then > endif > chmod -R o-rwx amber.prm amber98.prm basis blas-generic.F bsd c8609.F > chkchk.F commonb.inc commonb2.inc commonlab.inc commonlp2.inc commonmol.inc > commonmol2.inc commonz.inc copychk.F cphfutil.F cubegen.F cubman.F demofc.F > dftba.prm dinautil.F dreiding.prm dummy-narch.F dummy.F ertgen.inc formchk.F > freqchk.F freqmem.F gau-cpp gau-fsplit gau-machine gauopt.F gauoptl.F > gautraj.F ghelp.F ghelp.hlp ham506.F l1.F l1002.F l1003.F l101.F l1014.F > l102.F l103.F l105.F l106.F l107.F l108.F l109.F l110.F l1101.F l1102.F > l111.F l1110.F l1111.F l1112.F l113.F l114.F l115.F l116.F l117.F l118.F > l120.F l121.F l122.F l123.F l124.F l202.F l301.F l302.F l303.F l308.F l310.F > l311.F l314.F l316.F l318.F l319.F l401.F l402.F l405.F l502.F l503.F l506.F > l508.F l510.F l601.F l602.F l604.F l607.F l608.F l609.F l610.F l701.F l702.F > l703.F l716.F l801.F l802.F l804.F l811.F l901.F l902.F l903.F l904.F l905.F > l906.F l908.F l913.F l914.F l915.F l916.F l918.F l923.F l9999.F > lapack-generic.F make.log make2.log ml0.F ml0.o mm.F mm2.prm newzmat.F > ntran.inc oplsaa.prm osutil.F putil.F putil.hlp qpstat.inc repall.inc > rwfdump.F separ.inc tests uff.prm unfchk.F util.a util.hlp utila.o utilam.F > utilnz.F wrappers.F xcind.inc > > Anyone has an idea why the libraries are not correctly invoked? > > Thanks a lot > George > > > ------------------------------------------------------------------- > Dr. Georg Lefkidis > Dept. of Physics > University of Kaiserslautern > PO Box 3049 > 67653 Kaiserslautern > e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de > Tel.: +49 631 205 3207 > -------------------------------------------------------------------> > -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Thu Feb 18 15:25:01 2010 From: "Joy Ku joyku*|*stanford.edu" To: CCL Subject: CCL: RNA 3D Modeling & Simulation Mtg. at the 2010 Biophysical Soc. Mtg. Message-Id: <-41283-100218151929-8090-kC3jADUAzy4UQ8MwUVg/HA,server.ccl.net> X-Original-From: "Joy Ku" Date: Thu, 18 Feb 2010 15:19:26 -0500 Sent to CCL by: "Joy Ku" [joyku!^!stanford.edu] Simbios invites you to attend its ancillary meeting on RNA 3D Modeling & Simulation, to be held as part of the 2010 Biophysical Society Annual Meeting. We have lined up 6 diverse presentations on RNA computational tools, which will be followed by an informal discussion on the technical challenges to the field of RNA structural computation. You do *not* need to be registered for the Biophysical Society meeting in order to attend this session. We hope to see you there and would appreciate you forwarding this message to others who may be interested. Best, Russ Altman Joy Ku Simbios National Center for Physics-Based Simulation of Biological Structures -------- What: Simbios Ancillary Meeting on RNA Modeling & Simulation When: 6-8 pm, Monday, Feb. 22nd Where: Moscone Center, Room 124, 747 Howard St., San Francisco, CA Agenda: Kwok Yan Chan Building RNA Structures for Molecular Dynamics Simulations Nikolay V. Dokholyan Predicting 3D RNA Structure and Dynamics Using Discrete Molecular Dynamics Samuel Flores RNABuilder: Multibody Mechanics for Versatile RNA Modeling Bruce Shapiro 3D Modeling of the Turnip Crinkle Virus Translational Enhancer with RNA2D3D Yun-Xing Wang Rapid Global Structure Determination of Large RNA and RNA Complexes Using NMR and Small Angle X-Ray Scattering (SAXS) Magdalena Jonikas The Nucleic Acid Simulation Tool: Coarse Grain Modeling with Atomic Refinement From owner-chemistry@ccl.net Thu Feb 18 18:34:00 2010 From: "eric scerri scerri**chem.ucla.edu" To: CCL Subject: CCL: History and Philosophy in Science Teaching/ February Newsletter Message-Id: <-41284-100218171637-11184-Y+dZXlzaw/ecsJLLHJWbQQ~!~server.ccl.net> X-Original-From: "eric scerri" Content-Type: multipart/mixed;boundary="----=_20100218130037_31292" Date: Thu, 18 Feb 2010 13:00:37 -0800 MIME-Version: 1.0 Sent to CCL by: "eric scerri" [scerri%%chem.ucla.edu] ------=_20100218130037_31292 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit The February newsletter of the IHPST group is now available on the web at: http://www.ihpst.org/newsletters.html This includes reviews of my two most recent books published by Imperial College Press, Eric Scerri, (2008) Collected Papers on Philosophy of Chemistry. Imperial College Press, London. Reviewed by: Joseph E. Earley Eric Scerri, (2009) Selected Papers on The Periodic Table. Imperial College Press, London. Reviewed by: Kevin C de Berg and much else besides that may be of interest to members of this list, all the best, eric ------=_20100218130037_31292 Content-Type: text/html; name="untitled-[2]" Content-Transfer-Encoding: 8bit Content-Disposition: attachment; filename="untitled-[2]"

Dear IHPST Colleagues,

 

The February newsletter of the IHPST group is now available on the web at:

 

http://www.ihpst.org/newsletters.html

 

CONTENTS

 

1.        First Latin American IHPST Regional Conference, August 19-21, 2010

2.        Science & Education  Current Issue (Volume 19 No. 2)

3.        Science & Education Journal Report

4.        Journal Special Issue: Philosophical Considerations in the Teaching of Biology, Call for Papers

5.        ‘Perspectives on Science’ A United Kingdom Senior School Course
in the History, Philosophy and Ethics of Science

6.        Newton and Empiricism Conference, Pittsburgh, April 10-11, 2010

7.        HIPST Conference, Kaiserslautern, March 11-14, 2010

8.        International Conference: History of Science in Practice,
Athens May 6-9, 2010

9.       epiSTEME-4 Conference, Mumbai, January 5-9, 2011

10.      Book Reviews

 

Eric R. Scerri (2008) Collected Papers on Philosophy of Chemistry. Imperial College Press, London.  Reviewed by: Joseph E. Earley

 

                Eric Scerri (2009) Selected Papers on The Periodic Table. Imperial College Press, London.  Reviewed by: Kevin C de Berg

 

11.      Current Research

12.      Publications for Sale

13.      Coming Conferences

14.      IHPST Graduate Students

15.      HPS&ST and NOS Course Outlines and Materials

16       IHPST Council (2009-11)

17.      IHPST Email List

18.      Newsletter Items

 

Regards,

 

 

Michael Matthews

 

 

 

 

 

 

 

 

A/Professor Michael R. Matthews
School of Education
University of New South Wales
Sydney, 2052
Australia

email: m.matthews^^^unsw.edu.au
ph. 61-2-9385.1951 (w)
      61-2-9418.3665  (h)
fax 61-02-9385.1946

Editor, 'Science & Education'  journal ( www.springer.com/journal/11191)
President, Teaching Commission of the Division of History of Science and Technology of the International Union of History and Philosophy of Science
( http://dhst-tc.primedu.uoa.gr/index.htm )

Past-President, International History, Philosophy & Science Teaching Group
(www.ihpst.org )


 

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