From owner-chemistry@ccl.net Sat Oct 29 00:18:01 2011 From: "Jon Wright jon!^!gate.sinica.edu.tw" To: CCL Subject: CCL: best Linux for clusters Message-Id: <-45775-111028231810-21566-xiFyMKCToXs3CUpOIXFcjg_._server.ccl.net> X-Original-From: Jon Wright Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 29 Oct 2011 11:18:13 +0800 MIME-Version: 1.0 Sent to CCL by: Jon Wright [jon*_*gate.sinica.edu.tw] We've been firm users of scientific linux and have not had a problem with it at all. Close enough to RHEL that comerical packages such as CSD, InsightII etc work without a hitch. Compiling other software is usually painless as well. Being so close to RHEL it's usually easy to find fixes to any problems that do occur because thay have also happened in RHEL. Jon > From: Venable, Richard (NIH/NHLBI) E venabler()nhlbi.nih.gov > Subject: CCL: best Linux for clusters > To: "Han, Joseph " > Date: Friday, October 28, 2011, 12:02 PM > > > Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" [venabler#%#nhlbi.nih.gov] > > We have been re-evaluating the choice of CentOS for our cluster, and would like solicit comments on which freely available Linux flavor seems to be the best for scientific computing, in terms of performance, stability, ease of administration, and support for more commercial software (QM packages, Matlab, etc.) and hardware (Qlogic Infiniband boards and driver software). > > Besides CentOS, we are looking at Scientific Linux and Debian, but comments on other distributions are welcome. If you (or someone in your group) can provide some detailed remarks noting good or bad features of specific Linux distributions, please send them to me and I will summarize to the list. > > Thank you. > > -- > 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 From owner-chemistry@ccl.net Sat Oct 29 02:37:00 2011 From: "Anup Thomas anupiict : gmail.com" To: CCL Subject: CCL: Regarding Natural Population analysis Message-Id: <-45776-111029023449-16845-Uq6U71TQ7s1C2yq6qseqzg=server.ccl.net> X-Original-From: "Anup Thomas" Date: Sat, 29 Oct 2011 02:34:46 -0400 Sent to CCL by: "Anup Thomas" [anupiict*gmail.com] Dear All I was doing NBO analysis to get the Natural atomic charges of some organic molecules, i got a negative value( around -3.5) for the total natural charge. Any one please help me why is it so? usually it should be zero. Look forward to hear from you Anup Thomas PhD student IICT Hyderbad From owner-chemistry@ccl.net Sat Oct 29 10:46:01 2011 From: "Dan Maftei dan.maftei|*|uaic.ro" To: CCL Subject: CCL:G: best Linux for clusters Message-Id: <-45777-111029100041-29548-46SE5f8Q5QZTUXYuIMsitw^^server.ccl.net> X-Original-From: Dan Maftei Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 29 Oct 2011 17:00:28 +0300 MIME-Version: 1.0 Sent to CCL by: Dan Maftei [dan.maftei__uaic.ro] I'd vote for Centos 6 over Scientific Linux 6. Even without extensive tests, rumors say scientific apps run more smoothly on CentOS than on SL, in spite (or because of ?? ) the patches applied by SL developers. We are maintaining a 36 node cluster over two LANs bridged via openVPN. All the nodes are running CentOS 6, installed using a kickstart file, they all share scientific apps from NFS dirs and home directories are also accessed from nodes by NFS. After using Slackware for a large period of time (several years, and still missing those days...), I've switched to a PAM-bundled distro and tried, in an approximate order, OpenSUSE (too branded - mostly the GUI, but highly configurable - with consistent effort), Fedora (obviously a bad choice if looking for a stable environment and not planning to update every 6 months), and Scientific Linux. At the time we switched > from Fedora to SL, CentOS wasn't as popular/known as it is today. I never used Debian (in any flavour) in production. I don't mean it isn't usable but if used to work with RH-based distros, package management with rpm/rpm+yum and so on, Debian seems a lot different. CentOS, SL and RHEL should be binary compatible (at the same major version). This is crucial for binary-released packages or when porting apps. Since latest versions of RHEL are supported by most software vendors, CentOS and SL should work too. Package repositories are compatible too (e.g. epel, rpmforge, dag ...). All of them came with SELinux enabled and set to enforcing. Many QM packages may not work in such an environment. We disabled selinux both on nodes and on headnode and Gaussian worked fine after that (I know it may have been a misconfigured selinux context at our site, but we preferred to quit selinux for now). RHEL/CentOS/SL suffer from a trade-off towards stability. Old versions of packages are usually more tested and more stable than the cutting-edge versions provided by Fedora and others, however one may find many packages hard to install because of many updated dependencies missing from these distros. Even xmgrace which depends on 4 or 5 library packages may give a mess when installed. With the latest major version (6) these RHEL clones use sssd instead of nscd to provide name system services such as user authentication via LDAP. Poorly configured, sssd may overload the network with LDAP queries. We've only managed to make it work properly after a day of trial and error. My suggestion is to check if the warnings above (I didn't notice other deficiencies) apply to your site and my ranking places CentOS/SL/RHEL first (in that order) followed by OpenSuSE. Regards, Dan On 10/28/2011 10:02 PM, Venable, Richard (NIH/NHLBI) E venabler()nhlbi.nih.gov wrote: > > Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" [venabler#%#nhlbi.nih.gov] > > We have been re-evaluating the choice of CentOS for our cluster, and would like solicit comments on which freely available Linux flavor seems to be the best for scientific computing, in terms of performance, stability, ease of administration, and support for more commercial software (QM packages, Matlab, etc.) and hardware (Qlogic Infiniband boards and driver software). > > Besides CentOS, we are looking at Scientific Linux and Debian, but comments on other distributions are welcome. If you (or someone in your group) can provide some detailed remarks noting good or bad features of specific Linux distributions, please send them to me and I will summarize to the list. > > Thank you. > > -- > 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> > -- Dan Maftei, Assistant Professor, Faculty of Chemistry/Department of Chemistry University Alexandru Ioan Cuza Iasi Bd. Carol 1, Nr. 11, 700506 Iasi, Romania Tel: +40 232 201307 E-mail(s): dan.maftei(0)chem.uaic.ro dan.maftei(0)uaic.ro From owner-chemistry@ccl.net Sat Oct 29 11:45:00 2011 From: "Oellien, F \(Frank\) frank.oellien[*]msd.de" To: CCL Subject: CCL: Last-Minute-Registration for German Conference on Chemoinformatics 2011 Message-Id: <-45778-111029111202-16142-UEV7XlG0nNEERBhDeWTEiQ*|*server.ccl.net> X-Original-From: "Oellien, F \(Frank\)" Content-class: urn:content-classes:message Content-Type: multipart/related; boundary="----_=_NextPart_001_01CC964D.13EF1CA0"; type="multipart/alternative" Date: Sat, 29 Oct 2011 17:11:47 +0200 MIME-Version: 1.0 Sent to CCL by: "Oellien, F \(Frank\)" [frank.oellien * msd.de] This is a multi-part message in MIME format. ------_=_NextPart_001_01CC964D.13EF1CA0 Content-Type: multipart/alternative; boundary="----_=_NextPart_002_01CC964D.13EF1CA0" ------_=_NextPart_002_01CC964D.13EF1CA0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable LAST-MINUTE-REGISTRATION 7th German Conference on Chemoinformatics=20 (GCC2011)=20 6 - 8 November 2011 Although the official registration deadline has been reached, it is still p= ossible to register for the 7. German Conference on Chemoinformatics within= the next days using the regular registration fees. If you want to use the Last-Minute registration opportunity, please send a = mail to tg]^[gdch.de (event department of the German Chemical society) or dir= ectly to Mrs. Rolo (s.rolo]^[gdch.de). The technical program, the abstracts and the exhibition newsletter are avai= lable at the conference website http://www.gdch.de/gcc2011 I also want to mention that there will be 3 pre-conference workshops by Tri= pos, Chemical Computing Group and Xemistry as well as 4 contributions in th= e Free-Software Session right before the official conference opening on Sun= day afternoon. Best regards Frank Oellien Mit freundlichen Gr=FC=DFen / With kind regards=20 Dr. Frank Oellien BioChemInformatics Scientist Intervet Innovation GmbH Zur Propstei 55270 Schwabenheim, Germany E-Mail: frank.oellien]^[msd.de Phone: +49 (6130) 948 365 =09 Fax: +49 (6130) 948 517 =09 =20 Home http://www.msd-animal-health.com =20 <>=20 Hinweis: Diese Email wird von einem Unternehmen der deutschen MSD-Gruppe ve= rsandt. Hierzu geh=F6ren folgende Vertriebsunternehmen: Humanarzneimittel: MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR M=FCnchen B 64194 Gesch=E4ftsf=FChrer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr. Thom= as Lang, Dr. Veit Stoll Aufsichtsratsvorsitzender: Dr. Diethard Solderer Tierarzneimittel: Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschlei=DFheim; HR M=FCnc= hen B 138151 Gesch=E4ftsf=FChrer: Dr. Daniel Sicher Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pflic= htangaben ------_=_NextPart_002_01CC964D.13EF1CA0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Last-Minute-Registration for German Conference on Chemoinformatics 2= 011

  &nb= sp;            =           LAST-MINUTE-REGISTRA= TION
  &n= bsp;            = ; 7th German Conference on Chemoinformatics
  &n= bsp;            = ;            &n= bsp;     (GCC2011)
  &n= bsp;            = ;            6 - 8 N= ovember 2011

Although the of= ficial registration deadline has been reached, it is still possible to regi= ster for the 7. German Conference on Chemoinformatics within the next days = using the regular registration fees.

If you want to = use the Last-Minute registration opportunity, please send a mail to tg]^[gdch= .de (event department of the German Chemical society) or directly to Mrs. R= olo (s.rolo]^[gdch.de).

The technical p= rogram, the abstracts and the exhibition newsletter are available at the co= nference website ht= tp://www.gdch.de/gcc2011<= /P>

I also want to = mention that there will be 3 pre-conference workshops by Tripos, Chemical C= omputing Group and Xemistry as well as 4 contributions in the Free-Software= Session right before the official conference opening on Sunday afternoon.<= /FONT>

Best regards
Frank Oellien=

Mit fr= eundlichen Gr=FC=DFen / With kind regards

Dr. Frank Oellien
BioChemInformatics Scie= ntist
Intervet Innovation Gmb= H
Zur Propstei
55270 Schwabenheim, Ger= many

E-Mail:      frank.oelli= en]^[msd.de
Phone:  &n= bsp;  +49 (6130) 948 365        &nb= sp; 
Fax:   &= nbsp;     +49 (6130) 948 517     &n= bsp;  
 
Home   &= nbsp;   http://www.msd-animal-health.com

3D"Picture

Hinweis: Diese Email wird von einem Unternehmen de= r deutschen MSD-Gruppe versandt. Hierzu geh=F6ren folgende Vertriebsunterne= hmen:

Humanarzneimittel:

MSD Sharp & Dohme GmbH, Lindenplatz 1, 85540 Haar; HR M=FCnchen B 64194=
Gesch=E4ftsf=FChrer: Hanspeter Quodt (Vors.), Dr. Claus Dollinger, Dr. Thom= as Lang, Dr. Veit Stoll
Aufsichtsratsvorsitzender: Dr. Diethard Solderer

Tierarzneimittel:

Intervet Deutschland GmbH, Feldstr. 1a, 85716 Unterschlei=DFheim; HR M=FCnc= hen B 138151
Gesch=E4ftsf=FChrer: Dr. Daniel Sicher

Weitere Unternehmen der deutschen MSD-Gruppe siehe http://info.msd.de/pflic= htangaben
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