From owner-chemistry@ccl.net Mon Sep 26 02:52:19 2005 From: "CCL" To: CCL Subject: CCL: WebMO installation Message-Id: <-29298-050926025124-12882-4FLbPSpVsD1BMYpLsWbdUQ^_^server.ccl.net> X-Original-From: FyD Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 26 Sep 2005 08:50:35 +0200 MIME-Version: 1.0 Sent to CCL by: FyD [fyd^_^u-picardie.fr] --Replace strange characters with the "at" sign to recover email address--. Dear All, I try to finish the install of webMO and I get the following problem: I try to load the "login.cgi" script as it is described in the documentation: http://http-server/user-login/public_html/cgi-bin/webmo/login.cgi I get this following error message: Internal Server Error The server encountered an internal error or misconfiguration and was unable to complete your request. Please contact the server administrator, root^_^localhost and inform them of the time the error occurred, and anything you might have done that may have caused the error. More information about this error may be available in the server error log. => Consequently, I look at the error.log: tail -f /var/log/httpd/error_log [Mon Sep 26 08:40:10 2005] [error] [client 195.83.150.178] Premature end of script headers: login.cgi => I do a google search about this "Premature end of script headers" in apache server: ^_^ http://httpd.apache.org/docs/1.3/misc/FAQ.html#premature-script-headers It is reported that "a complete set of HTTP headers" is required by the server. Does it mean I manually have to modify this login.cgi script ? I do not think so since all the WebMO .cgi scripts have the same format. I checked and I wonder if the http headers are not in the "ParsedHTML.pm". If so, why these headers are not automatically used ? Should I update something (in /etc/httpd/conf/httpd.conf, for instance) to allow this ParsedHTML.pm to be used ? Thanks, regards, Francois From owner-chemistry@ccl.net Mon Sep 26 03:36:25 2005 From: "CCL" To: CCL Subject: CCL: When and where was "Gasteiger charege" used for the first time? Message-Id: <-29299-050926014752-9845-i40jeT/OX3HJDJdG3YscMw-$-server.ccl.net> X-Original-From: "Chen, Lingran (MDL US)" Content-Type: text/plain Date: Mon, 26 Sep 2005 13:57:32 +0900 MIME-Version: 1.0 Sent to CCL by: "Chen, Lingran (MDL US)" [L.Chen-$-mdl.com] --Replace strange characters with the "at" sign to recover email address--. Does anyone knows when and where "Gasteiger charge" was used for the first time? -Lingran From owner-chemistry@ccl.net Mon Sep 26 06:36:08 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29300-050926055627-27479-aNtca1aanmyfriURJUlwgA[#]server.ccl.net> X-Original-From: Michel Petitjean Date: Mon, 26 Sep 2005 11:55:56 +0200 (MEST) Sent to CCL by: Michel Petitjean [ptitjean[#]itodys.jussieu.fr] --Replace strange characters with the "at" sign to recover email address--. To: Subject: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Dear CCLers, Here follows an opinion about fortarn: > ... > However, people who know what they're doing stay far from Fortran. > > We made used to make fun of people who still wrote in Fortran when I > was an undergraduate decades ago, and we also said "and they'll still > be writing in Fortran in 1990 I bet" as though that were an impossibly > funny joke. Little did we know they'd still be using Fortran in 2005. > ... I disagree with the opinion above. I have myself developped molecular modeling programs in f77 until recently. I find f77 fully satisfactory. Since the beginning of the 70's I hear that fortran is dying. Other languages die indeed, but fortran survives. The question is: why ? In fact, most things change in computer sciences, but fortran is still here. (may be older than you). Despite a small evolution, fortran seems to be the oldest thing which has survived. Excellent languages much better than fortran appeared and disappeared (did you remember PL/1 ? Difficulties to find comilers ?) You may think that only idiots are still programming in fortran: please look to many industrial company softwares, and you will be surprised to see that each time libraries of numerical algorithms are to be programmed, fortran is retained. And what about NAG, QCPE, etc... ? Now what about C/C++ ? Clearly C and similar languages are useful for teaching or for small size scientific projects. Did you build complicated numerical softwares in C ? What about passing a bidimensional array to a routine in which it is declared as a vector ? What about reading sequential formatted data files (fixed number of columns, no space to separate) ? etc.. Of course you can do all you like in C, but it is so easier in fortran. No problem with recursions, pointers, and so on. Portable subroutines are easy to produce in f77. Moreover, fortran can call routines compiled in other languages, and conversely. Did you mix C and C++ ? No ? You may get some surprises. I guess that the life expectations of unix, C, and fortran, are long. The future of other languages is fuzzy. For numerical applications, the future will be fortran. Michel Petitjean, Email: petitjean[#]itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean[#]ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html From owner-chemistry@ccl.net Mon Sep 26 08:34:18 2005 From: "CCL" To: CCL Subject: CCL: W:CCL: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29301-050926083003-10861-mnqHApe7LewlRfWYrh9xzg()server.ccl.net> X-Original-From: "Konrad Hinsen" Sent to CCL by: "Konrad Hinsen" [khinsen()cea.fr] --Replace strange characters with the "at" sign to recover email address--. On Sep 26, 2005, at 11:55, Michel Petitjean [ptitjean[]itodys.jussieu.fr] wrote: > I find f77 fully satisfactory. Since the beginning of the 70's I hear > that fortran is dying. Other languages die indeed, but fortran survives. > The question is: why ? I see two main reasons, one technical, one social. The social one is the close-mindedness of computational scientists and engineers, many of which stick to Fortran without even evaluating other options seriously. The technical one is that Fortran is the only one of the widespread languages that was explicitly designed for numerical applications. In the early days of computing, number crunching was the No. 1 application and all tools were made to support it. Today, number crunching is a niche market that is mostly ignored by those who work on languages, compilers, and other development tools. As a result, modern languages support complex data structures, but don't handle arrays very well, whereas Fortran excels in arrays but is otherwise stuck in the stone age of computing. This situation leaves those of us who work on partially numeric and partially non-numeric projects with a difficult choice. In the ideal world, computational scientists would work with language and compiler experts on a new modern language for scientific applications, and the big names in the supercomputer industry would support it. Such a language would be call-compatible with Fortran (such that existing code could continue to be used) but not be an extension of the existing Fortran language, which has too many features that one would better get rid of. I think that the big mistake of the Fortran 90 project was to insist on upwards compatibility, but then, C++ made exactly the same mistake and programmers are still paying for it. > Now what about C/C++ ? Clearly C and similar languages are useful for > teaching or for small size scientific projects. Did you build complicated I wouldn't recommend C or C++ for teaching, C++ being unnecessarily complicated and C being too low-level for teaching good programming habits. > numerical softwares in C ? What about passing a bidimensional array > to a routine in which it is declared as a vector ? What about reading > sequential formatted data files (fixed number of columns, no space to > separate) ? etc.. Those are not very good arguments to convince software engineering people. Passing a 2D array to a routine that expects a 1D array is bad programming practice, as it prevents compilers and run- time systems from catching mistakes, in addition to making the programmer's intention difficult to guess for someone who reads the code. In a language with a proper type system, a routine that can work on arrays of any dimension would be declared to accept arrays of any dimension, not arrays of one dimension. Fortran-style formatted text files are an oddity of Fortran, not anything fundamental that should influence language choice. Libraries exist to handle such files in other languages, and that is a very satisfactory solution. For example, here is a Python library that handles Fortran-style files with less fuzz than Fortran itself: http://dirac/ScientificPython/ScientificPythonManual/Scientific_23.html > Moreover, fortran can call routines compiled in other languages, and > conversely. Did you mix C and C++ ? No ? You may get some surprises. You are raising an important point there: I think we would all be better off if mixing languages were easy and portable, if only because any one of us would be freer to choose the language that he likes. -- --------------------------------------------------------------------- Konrad Hinsen Laboratoire Lon Brillouin, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France Tel.: +33-1 69 08 79 25 Fax: +33-1 69 08 82 61 E-Mail: khinsen()cea.fr --------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Sep 26 11:41:05 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29302-050926113730-25972-Nhfj0TOPKwmJ37usGVcJzQ]![server.ccl.net> X-Original-From: "Perry E. Metzger" Content-Type: text/plain; charset=us-ascii Date: Mon, 26 Sep 2005 11:37:24 -0400 MIME-Version: 1.0 Sent to CCL by: "Perry E. Metzger" [perry]![piermont.com] --Replace strange characters with the "at" sign to recover email address--. >> ... >> However, people who know what they're doing stay far from Fortran. >> >> We made used to make fun of people who still wrote in Fortran when I >> was an undergraduate decades ago, and we also said "and they'll still >> be writing in Fortran in 1990 I bet" as though that were an impossibly >> funny joke. Little did we know they'd still be using Fortran in 2005. >> ... > > I disagree with the opinion above. > I have myself developped molecular modeling programs in f77 until recently. > I find f77 fully satisfactory. Since the beginning of the 70's I hear > that fortran is dying. Other languages die indeed, but fortran survives. > The question is: why ? It survives because people learned it long ago and don't want to learn something else. There are other languages that have lasted a long time, too, of course. C has been around for 35 years now. That's a long time. Lisp has been around more or less as long as Fortran. I don't argue for C or Lisp because of their age -- that would be bad reasoning. > In fact, most things change in computer sciences, but fortran is still here. I hate to say this, but that's more or less saying "we've always done it this way so it must be good." > Now what about C/C++ ? Clearly C and similar languages are useful for > teaching or for small size scientific projects. I think you must be pulling my leg, because there are multi-million line C programs in common use, including the operating system you're typing on now. C was built for building large projects. > Did you build complicated numerical softwares in C ? I've built very heavy number crunching software in C, yes. > What about passing a bidimensional array to a routine in which it is > declared as a vector ? If you want to pass a two dimensional array to a function in C, declare the parameter as a two dimensional array (or a similar type) in the function declaration. And your point is? > What about reading sequential formatted data files (fixed number of > columns, no space to separate) ? That's trivial. It takes a line or two of code -- assuming you understand the language, of course. And your point is? > Of course you can do all you like in C, but it is so easier in fortran. No it isn't. There is nothing which is easier in Fortran. I am usually a pretty moderate person about such matters, but there is literally nothing that Fortran is better at. Fortran (especially older Fortran dialects like F77) is sort of like other languages only you've taken away all data structures other than arrays, eliminated a lot of the benefits of type checking without having gotten the benefits of weakly typed languages, and you've gotten rid of recursion. > No problem with recursions, pointers, and so on. Portable subroutines > are easy to produce in f77. Er, how do you do recursion in Fortran 77 without building an explicit stack for yourself? > Moreover, fortran can call routines compiled in other languages, and > conversely. Did you mix C and C++ ? No ? You may get some surprises. I think you have to be pulling my leg. You must know that all this is trivial in C and C++ as well. Obviously you're just having fun with me or some such. Perry From owner-chemistry@ccl.net Mon Sep 26 12:54:06 2005 From: "CCL" To: CCL Subject: CCL: WebMO installation Message-Id: <-29303-050926112521-17806-bCaPOzjGcSYG1m6pFbl7xg|-|server.ccl.net> X-Original-From: "Mima G. Staikova" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 26 Sep 2005 10:43:52 -0400 MIME-Version: 1.0 Sent to CCL by: "Mima G. Staikova" [mstaikov|-|chem.utoronto.ca] --Replace strange characters with the "at" sign to recover email address--. Francois, we got WebMO during the summer and since a month it is up and running. I cannot help you with your problem, I did not have similar one. My suggestion is to contact the support people of WebMo. They are extremely helpful and quick. Mima Staikova Quoting CCL : > > Sent to CCL by: FyD [fyd^_^u-picardie.fr] > > --Replace strange characters with the "at" sign to recover email address--. > > Dear All, > > I try to finish the install of webMO and I get the following problem: > > I try to load the "login.cgi" script as it is described in the > documentation: > http://http-server/user-login/public_html/cgi-bin/webmo/login.cgi > > I get this following error message: > Internal Server Error > The server encountered an internal error or misconfiguration and was unable > to > complete your request. Please contact the server administrator, > root|-|localhost > and inform them of the time the error occurred, and anything you might have > done that may have caused the error. More information about this error may > be > available in the server error log. > > => Consequently, I look at the error.log: > tail -f /var/log/httpd/error_log > [Mon Sep 26 08:40:10 2005] [error] [client 195.83.150.178] Premature end of > script headers: login.cgi > > => I do a google search about this "Premature end of script headers" in > apache > server: > |-| http://httpd.apache.org/docs/1.3/misc/FAQ.html#premature-script-headers > It is reported that "a complete set of HTTP headers" is required by the > server. > > Does it mean I manually have to modify this login.cgi script ? > I do not think so since all the WebMO .cgi scripts have the same format. > I checked and I wonder if the http headers are not in the "ParsedHTML.pm". > If so, why these headers are not automatically used ? Should I update > something > (in /etc/httpd/conf/httpd.conf, for instance) to allow this ParsedHTML.pm to > be > used ? > > Thanks, regards, Francois> To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line> > > -- Mima G. Staikova Ph.D. Department of Chemistry Undergraduate Computer Lab 80 St. George Street University of Toronto Toronto, Ontario M5S 3H6 phone: (416) 978-1388 email: mstaikov|-|chem.utoronto.ca ------------------------------------------------- This mail sent through IMP: http://horde.org/imp/ From owner-chemistry@ccl.net Mon Sep 26 14:29:18 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29304-050926142708-6501-uvFOP7UMS+tq1ro1aWz7jA###server.ccl.net> X-Original-From: "Stradella, Omar" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 26 Sep 2005 13:18:07 -0400 MIME-Version: 1.0 Sent to CCL by: "Stradella, Omar" [Omar.Stradella###mpi.com] --Replace strange characters with the "at" sign to recover email address--. > >> However, people who know what they're doing stay far from Fortran. > >> > >> We made used to make fun of people who still wrote in Fortran when I > >> was an undergraduate decades ago, and we also said "and they'll still > >> be writing in Fortran in 1990 I bet" as though that were an impossibly > >> funny joke. Little did we know they'd still be using Fortran in 2005. > >> ... > > > > I disagree with the opinion above. > > I have myself developped molecular modeling programs in f77 until > recently. > > I find f77 fully satisfactory. Since the beginning of the 70's I hear > > that fortran is dying. Other languages die indeed, but fortran survives. > > The question is: why ? > > It survives because people learned it long ago and don't want to learn > something else. It's not necessarily that they don't want to learn something else. Even though learning the basic syntax of a new language can take you just a few days, it can take years to learn the "tricks" and design guidelines to be able to write efficient (easy to maintain, high performance, etc.) code. I've seen both horrible Fortran code written by experienced C programmers and horrible C code written by experienced Fortran programmers. Let's not even talk about Object-Oriented code written by any of those people ... The other reason is that nobody in their right mind would try to rewrite a working multi-million line Fortran program in C just for the sake of "elegance" or even potential gained functionality or maintainability. So, you need Fortran programmers to debug, maintain and extend such programs. Also quite a few people learned Pascal, for example, and probably many didn't want to learn something else but it didn't survive. So there must be something else to Fortran. In addition to the reasons that I gave above, Fortran can sometimes produce programs with better performance than C, but that depends usually on the compiler. The reason is that the Fortran standard forbids argument aliasing in functions and subroutines which allows good compilers to perform some forms of aggressive optimization that would be impossible otherwise. Omar This e-mail, including any attachments, is a confidential business communication, and may contain information that is confidential, proprietary and/or privileged. This e-mail is intended only for the individual(s) to whom it is addressed, and may not be saved, copied, printed, disclosed or used by anyone else. If you are not the(an) intended recipient, please immediately delete this e-mail from your computer system and notify the sender. Thank you. From owner-chemistry@ccl.net Mon Sep 26 15:06:59 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29305-050926150402-26259-koQgH1y3D0VwvJNoz7hJsQ|a|server.ccl.net> X-Original-From: "Alex. A. Granovsky" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 26 Sep 2005 21:36:38 +0400 MIME-Version: 1.0 Sent to CCL by: "Alex. A. Granovsky" [gran|a|classic.chem.msu.su] --Replace strange characters with the "at" sign to recover email address--. > I've built very heavy number crunching software in C, yes And it is most likely not as efficient as the corresponding Fortran version would be :-) Alex From owner-chemistry@ccl.net Mon Sep 26 15:30:38 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29307-050926152357-1846-leDWIcBBsCxz1Ipre6cvIQ-,-server.ccl.net> X-Original-From: "Peter Gannett" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Mon, 26 Sep 2005 14:44:19 -0400 Mime-Version: 1.0 Sent to CCL by: "Peter Gannett" [pgannett-,-hsc.wvu.edu] --Replace strange characters with the "at" sign to recover email address--. My marginally entertaining addition to this discussion: So one said, I don't know what language they'll be programming in, in the future, but it will be Fortran. It works for me, admittedly it was my first language, but I don't worry about what it looks like or how efficient, just whether it works and how long it takes me to write it... Pete >>> owner-chemistry-,-ccl.net 09/26 5:55 AM >>> Sent to CCL by: Michel Petitjean [ptitjean[#]itodys.jussieu.fr] --Replace strange characters with the "at" sign to recover email address--. To: Subject: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Dear CCLers, Here follows an opinion about fortarn: > ... > However, people who know what they're doing stay far from Fortran. > > We made used to make fun of people who still wrote in Fortran when I > was an undergraduate decades ago, and we also said "and they'll still > be writing in Fortran in 1990 I bet" as though that were an impossibly > funny joke. Little did we know they'd still be using Fortran in 2005. > ... I disagree with the opinion above. I have myself developped molecular modeling programs in f77 until recently. I find f77 fully satisfactory. Since the beginning of the 70's I hear that fortran is dying. Other languages die indeed, but fortran survives. The question is: why ? In fact, most things change in computer sciences, but fortran is still here. (may be older than you). Despite a small evolution, fortran seems to be the oldest thing which has survived. Excellent languages much better than fortran appeared and disappeared (did you remember PL/1 ? Difficulties to find comilers ?) You may think that only idiots are still programming in fortran: please look to many industrial company softwares, and you will be surprised to see that each time libraries of numerical algorithms are to be programmed, fortran is retained. And what about NAG, QCPE, etc... ? Now what about C/C++ ? Clearly C and similar languages are useful for teaching or for small size scientific projects. Did you build complicated numerical softwares in C ? What about passing a bidimensional array to a routine in which it is declared as a vector ? What about reading sequential formatted data files (fixed number of columns, no space to separate) ? etc.. Of course you can do all you like in C, but it is so easier in fortran. No problem with recursions, pointers, and so on. Portable subroutines are easy to produce in f77. Moreover, fortran can call routines compiled in other languages, and conversely. Did you mix C and C++ ? No ? You may get some surprises. I guess that the life expectations of unix, C, and fortran, are long. The future of other languages is fuzzy. For numerical applications, the future will be fortran. Michel Petitjean, Email: petitjean-,-itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean-,-ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html From owner-chemistry@ccl.net Mon Sep 26 15:30:23 2005 From: "CCL" To: CCL Subject: CCL: Changes on CCL -- from your busy CCL manager Message-Id: <-29306-050926152239-1332-9UfWccaJs6xiwVIysPBk1Q[]server.ccl.net> X-Original-From: SANDEEP KUMAR Content-Disposition: inline Content-Language: en Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Mon, 26 Sep 2005 12:20:24 -0400 MIME-Version: 1.0 Sent to CCL by: SANDEEP KUMAR [skumar23[]jhem.jhu.edu] --Replace strange characters with the "at" sign to recover email address--. Dear Jan: I read you message and I just wanted to say that I understand what you mean. I fully support you for the changes you have made to CCL. Thank you very much for single handedly managing CCL for so long and for free. Atleast I can say for myself, that I have learnt a lot from the discussions on this mailing list. Yours must be a unique example of dedication for the common good of the academic community. Cheers, Sandeep ------------------------------------------------------------------- Dr. Sandeep Kumar, Associate Research Scientist, Johns Hopkins University Department of Biology, 106 Mudd Hall, 3400 N. Charles Street, Baltimore, MD 21218, USA. Phone: 410-516-8433, Email: kumarsan[]jhu.edu. URL: http://myprofile.cos.com/Kumarsan. or https://jshare.johnshopkins.edu/skumar23/public_html/ ----- Original Message ----- > From: CCL Date: Saturday, September 24, 2005 3:53 am Subject: CCL: Changes on CCL -- from your busy CCL manager > > Sent to CCL by: janl**speakeasy.net > > --Replace strange characters with the "at" sign to recover email > address--. > > Dear CCL Community.. > This is your CCL manager speaking... > > I will try to send two messages today, though it is getting late {:- > (}: 1) about list operation and volume of traffic. > 2) about paying for job advertising and general situation of the > list. > I will start from the Nr. 2. > > Executive summary: > ================= > In short... I will start charging for job advertising on CCL from > now on. If you feel outraged that this list "goes commercial" read > further. Maybe you will change your mind. If you value the CCL > job list: > http://www.ccl.net/chemistry/announcements/jobs/ > help spread the word, use it, tell your friends, and help to > make it even more successful and pay for your ads. > You do not have then to read the rest {:-)}. > > The Long Story: > =============== > The Computational Chemistry List started in January 1991. Some of you > got older and wiser being on the list. I think that the list is quite > useful, and worth maintaining, improving and continuing. There is a > problemwith this, however. When I started the list, it was e-mail > based, and > the archives were accessible by FTP. We were checking by "finger" if > people are at their screen, and the root password was "password". > Things have changed... The statistics for the week Sept. 11-18, 2005: > > 1) 237543 attempts to attack vulnerable IP ports recorded > on the firewall that guards the ccl.net server. > > 2) 13405 attempts to crack passwords on the ccl.net server > > 3) 26795 spamming attempts rejected by greylisting > > 4) 21067 spamming attempts rejected by blacklisting > (the list of spamming IP addresses that are rejected > is available at: http://www.ccl.net/spammers.txt) > > 5) 1491 spam messages killed by spamassassin (those > that got through the first filters) > > 6) 624 spam messages that were killed by my own filters > > 7) 235 spam mails rejected due to unresolved domains > (spammers got smarter and put hacked IPs into > their DNSes now for the duration of spamware session). > > 8) 402392 web pages visited on ccl.net server > > 9) 6354 attempts to crack passwords to my https pages used for > CCL list administration. > > 10) 11174 connections to FTP server, many of those > > The "egrep 'something' logfile | wc -l" is a great tool... > > I am not bragging... I am just telling you so you have a picture... > > Maintaining the status quo on CCL.NET is not really an option, > since I have to chase the spammers, crackers, and the sheer > volume of traffic. > > List currently runs from my home. It is not supported, > housed, or patronized by any other "organization" but me. > To protect myself (to the extent possible) from legal > liabilities (maybe something about it in the next message...). > I registered CCL as an LLC in the State of Ohio under the > name: "Computational Chemistry List, Ltd". CCL no longer > is a non-profit organization and does not run under > "umbrella". I, myself, do not have time to go through > the red tape (it is not really that difficult to get the > 501(c)3 status with the IRS, the problem is maintaining > it and paying attention to "conflict of interest" issue > and filing tons of tax forms -- lawyers and accountants are > needed, or extensive self-study.). > > Some of you may know that I resigned my recent position > and moved back to Columbus. I am currently reviewing my > options. The reason for this was quite simple: my wife > could not get a sensible job where I was, and kids told me: > "over my dead body" (teens, you know...), and after > 1.5 year of commuting on weekends, I had to call it quit. > With gas prices as they are, it was only a matter of time > that my bills at the pump will take half of my salary. > > I am now thinking of what to do next. I am a computer geek, > as some of you know, and not that bad a chemist/scientist > myself. Some people already asked me if I am available. > So I hope that I can manage even in these hard times... > Don't worry... However, I want to find out if I can justify > putting time into CCL. It is quite hard to dump this > teenager (it is almost 15 year old...). I am far from > retirement and I have to put food on the table and get > my kids through college. Most of you understand it quite well. > I came to US from Poland with a single suitcase, and there > is no rich grandpa who will bail me out (in fact, they are > all dead {:-(} and communists and II WW managed to clean > them up from earthly possessions). I am married happily, > but the dowry was not what got me to the altar. I also > did not make millions bailing out in time during > the .com era. I am a typical American... {:-(}. > > > From now on, I will charge for job advertising on CCL. > Please visit the http://www.ccl.net/jobs and tell me > what you think. Over the years, this CCL service proved > very successful. People/organizations who were posting > jobs there were finding suitable candidates often in days. > Some of you also found good positions by applying for > jobs that were posted there (yes... I got scores of > personal "thank you" e-mails). But the list was also > based on "voluntary donations" that I did not enforce > too much. First, I was very restricted in how I could > spend these funds on CCL operating budget in my > parent organization. Second, the bureaucrats at my > academic institutions did not like this income too much, > since it was not big enough to make a significant change > in the budget, and yet, it was difficult to justify as > "university related income". Now, that Universities, Inc. > are doing all kinds of things to maintain their dwindling > support, and they have ways and good experience of dealing > with the publicity and creative tax reporting, it would > be easier, but in this case, the income had a decimal > point in a wrong place... > > I ask you to help me to make this service to be used. > Please talk to your friends, bosses, HR people, etc. and > encourage them to use the service. I do not want a hand-out > or charity. This thing is useful and has a very good track > record, as some of you know. The Main Job index page: > > http://www.ccl.net/chemistry/announcements/jobs/ > > had more than a million hits since 1999, and the interest > is growing. The entries are listed on Google in a few days. > So I am not asking for favor, but for your support of > the service that is useful for you too, on both ends of > the process: as those who hire and those how get hired. > > I will see if the income from this venture will cover some/much > of my time, the hardware and my Internet connection charges. > I have a lot of ideas for improving the CCL, but as you now > understand, I have to face the realities as most of you do. > I pretty much know "what would be good to have" on CCL, > especially, due to the fact that in the last few years I could > not spent enough time on improving CCL and dealing with the > challenges of today's Internet. I simply had to earn my keep... > > Of course, once people have to pay for job advertising, they > may loose interest. I do understand this, though they are getting > really a good deal. I did some sales talk on the jobs web pages > if you want the arguments. While I got attached emotionally to CCL, > my wife and kids did not, so we will wait and see. > > Do not be mislead that I only work on the stuff that can bring > money. You probably saw that I changed the distribution mode of > CCL. This was done to PROTECT YOU, not me. I will explain some > of this in the next message. I am also quite close to introducing > new subscription and unsubscription options rather than the old > fashioned email: "Sign me up" or "Take me off". > > I plan other services that could bring some income that would > allow me to work on CCL. I want to do something that will be > useful for the CCL community, and yet can support CCL. > For example: > 1) CCL Archives on DVD (I know my bandwidth is slow: 768kb up, > but again, I will gladly make it OC3 if I can afford it {:-)}. > > 2) Non-intrusive banner advertising. > > 3) Providing you with the opportunity to create pages that > would advertise your own ventures and consulting activities > to the focused group of people on the list. > > The 1) will require that I really update and reorganize CCL > archives. This should benefit you greatly. The 2) is quite > straightforward, but I need to automatize it, rather than waste > time on manually checking if all HTML table tags are closed, and > when the banner ad expired, etc. The 3) may really help many of > you to get exposure or to find someone who will do the contract > for you. > > I know that conference pages are out of date. I need to do the > Conference Submission page. I know that the search engine is very > needed and I had to disable it, since it was brining the average > load to over 3.0. Obviously, I need a good server for CCL, since > my hard drives are already red hot. Guess what... I need your > support... And you need the CCL, so support it... [John Kennedy > said: ... Oh, well... I will save you this... {:-)}] > > In short, if you see CCL useful in the future help and advice, > or else I will have to find something else to do. I will cry and > sob but will have to get over it {:-(}. > > Please do not discuss it on CCL. I would rather have your personal > communications. Who knows who is listening, and also the discussions > around the CCL will distract us from discussion of CC. I will really > appreciate your comments and advice, but be understanding that > I may not get back to you right away. > > Thanks for you patience if you got so far. > > Jan Labanowski, > CCL.NET Manager > (this is what they call you if you > have a one person LLC {:-)}. I am not a President {:-)}. > > Email: jkl[]ccl.net (and few others). > > > > -= This is automatically added to each message by the mailing > script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line> > Send your subscription/unsubscription requests to: CHEMISTRY- > REQUEST[]ccl.net > HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, > please> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > From owner-chemistry@ccl.net Mon Sep 26 16:39:16 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29308-050926154136-9989-CAK1rNZtKnzdLXYfJj0oRQ]![server.ccl.net> X-Original-From: "Joao Brandao" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Mon, 26 Sep 2005 19:35:55 +0100 MIME-Version: 1.0 Sent to CCL by: "Joao Brandao" [jbrandao]![ualg.pt] --Replace strange characters with the "at" sign to recover email address--. Is English the better language? No. Why Esperanto is not used? It should be easier to learn. But english is the international language. All the code I exchange in theoretical chemistry is written in Fortran (potential energy surfaces, quantum or classical dynamics, electronic struture calculations, etc...). Most of the code I use is written in Fortran. Only when we need to address the operating system we use C. And I am moving to Fortran95, that I am teaching to my students. Joao Brandao ----- Original Message ----- > From: "CCL" To: "Brandao, Joao " Sent: Monday, September 26, 2005 4:37 PM Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ > > Sent to CCL by: "Perry E. Metzger" [perry]![piermont.com] > > --Replace strange characters with the "at" sign to recover email > address--. > > >>> ... >>> However, people who know what they're doing stay far from Fortran. >>> >>> We made used to make fun of people who still wrote in Fortran when I >>> was an undergraduate decades ago, and we also said "and they'll still >>> be writing in Fortran in 1990 I bet" as though that were an impossibly >>> funny joke. Little did we know they'd still be using Fortran in 2005. >>> ... >> >> I disagree with the opinion above. >> I have myself developped molecular modeling programs in f77 until >> recently. >> I find f77 fully satisfactory. Since the beginning of the 70's I hear >> that fortran is dying. Other languages die indeed, but fortran survives. >> The question is: why ? > > It survives because people learned it long ago and don't want to learn > something else. > > There are other languages that have lasted a long time, too, of > course. C has been around for 35 years now. That's a long time. Lisp > has been around more or less as long as Fortran. I don't argue for C > or Lisp because of their age -- that would be bad reasoning. > >> In fact, most things change in computer sciences, but fortran is still >> here. > > I hate to say this, but that's more or less saying "we've always done > it this way so it must be good." > >> Now what about C/C++ ? Clearly C and similar languages are useful for >> teaching or for small size scientific projects. > > I think you must be pulling my leg, because there are multi-million > line C programs in common use, including the operating system you're > typing on now. C was built for building large projects. > >> Did you build complicated numerical softwares in C ? > > I've built very heavy number crunching software in C, yes. > >> What about passing a bidimensional array to a routine in which it is >> declared as a vector ? > > If you want to pass a two dimensional array to a function in C, > declare the parameter as a two dimensional array (or a similar type) > in the function declaration. And your point is? > >> What about reading sequential formatted data files (fixed number of >> columns, no space to separate) ? > > That's trivial. It takes a line or two of code -- assuming you > understand the language, of course. And your point is? > >> Of course you can do all you like in C, but it is so easier in fortran. > > No it isn't. There is nothing which is easier in Fortran. I am usually > a pretty moderate person about such matters, but there is literally > nothing that Fortran is better at. Fortran (especially older Fortran > dialects like F77) is sort of like other languages only you've taken > away all data structures other than arrays, eliminated a lot of the > benefits of type checking without having gotten the benefits of weakly > typed languages, and you've gotten rid of recursion. > >> No problem with recursions, pointers, and so on. Portable subroutines >> are easy to produce in f77. > > Er, how do you do recursion in Fortran 77 without building an explicit > stack for yourself? > >> Moreover, fortran can call routines compiled in other languages, and >> conversely. Did you mix C and C++ ? No ? You may get some surprises. > > I think you have to be pulling my leg. You must know that all this is > trivial in C and C++ as well. Obviously you're just having fun with me > or some such. > > > Perry> To send e-mail to subscribers of CCL put the string CCL: on your Subject: > line> > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST]![ccl.net> > > > From owner-chemistry@ccl.net Mon Sep 26 16:39:17 2005 From: "CCL" To: CCL Subject: CCL: x, y, z coordinates of Carbon 60 Message-Id: <-29309-050926152827-4940-Ts7fJkuPpuvMN/5OmZw3qw-*-server.ccl.net> X-Original-From: jim li Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1828048335-1127759304=:22483" Date: Mon, 26 Sep 2005 11:28:24 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: jim li [g_p_li-*-yahoo.com] --Replace strange characters with the "at" sign to recover email address--. --0-1828048335-1127759304=:22483 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear All: Please provide me with the x, y, z coordinates of C60 (the big cluster Carbon-60) if you have the data available, in PDB or Gaussian input or output also OK. Thanks, Jim __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-1828048335-1127759304=:22483 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
 Dear All:

 Please provide me with the x, y, z coordinates of C60 (the big cluster Carbon-60) if you have the data available, in PDB or Gaussian input or  output also OK.

 Thanks,



 Jim

__________________________________________________
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Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com --0-1828048335-1127759304=:22483-- From owner-chemistry@ccl.net Mon Sep 26 17:06:06 2005 From: "CCL" To: CCL Subject: CCL: W:CCL: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29310-050926164544-28547-4en44i+2IN8w6Fdp8qCNxg[A]server.ccl.net> X-Original-From: "Konrad Hinsen" Sent to CCL by: "Konrad Hinsen" [khinsen[A]cea.fr] --Replace strange characters with the "at" sign to recover email address--. On 25.09.2005, at 06:39, "Perry E. Metzger" [perry]*[piermont.com] > If your code isn't computationally bound and the slight holes in the > safety aren't an issue, Java certainly is better for you than C. Of > course, if you aren't concerned about performance, Python seems even > nicer. Python is a lot of fun, if a bit odd, but the interpreter is > very slow. I do not recommend Perl for this sort of thing. (I think I would say that Python is a better choice than Java for number crunching stuff, because Python provides an "emergency exit" in the form of a nice interface to C code. When do you hit a bottleneck, just rewrite that piece of code in C, or (better yet) in Pyrex. The combination of Python and C has been used for some serious numerical packages, including at least one in computational chemistry: http://www.pythonology.com/success&story=mmtk > Believe it or not, I'd actually say that Lisp is a pretty good choice, > especially the implementations with very good compilers for numerical > work like CMUCL, SBCL, and various commercial compilers like Allegro > Common Lisp. Lisp is very alien to non-computer science types, and Fine, but are those compilers quickly available for new architectures? Few computational scientists would want to limit their code to x86 architectures. Many languages share that problem. In practice, only C, Fortran, and anything based on them (i.e. compiled into them or implemented in them) fit the bill, with Java perhaps being a good candidate. > However, many computational chemists try to "go cheap" on learning > about their tools and picking good ones. That means the difference Indeed. > Yup, but if you know what you're doing it pays a dividend in the > end. There are algorithms you just can't express in Fortran cleanly. I I agree, but this is very hard to see if all you have ever used is Fortran. > Sure, rewriting your code won't get you publications, but when you're > done you can do new things faster. The name of the game, after all, is > economizing on manpower and getting the computer to subsume more and > more of your task and to do its work as fast as possible. Failing to > invest in your tools is pennywise but pound foolish. That is true from a global point of view, but that's not the one of the individual scientst who makes decisions. The research environment provides certain types of people and certain types of budgets, which usually don't include training in programming or staff with such experience. I don't think we will see any progress before modern software development techniques become part of the curriculum of science students. > Arrays are rarely the first tool I think of -- or even ever a tool I > think of. They're fine tools for building other data structures -- > they're often hidden deep underneath the covers of things like hash > tables and such -- but what you want to be thinking of is > *abstractions*, not *implementations*. The non-professional thinks > first of what to implement, the professional thinks first about what > abstractions to build. My experience with scientists is that this approach is natural for some, whereas others prefer to start at the implementation level of whatever language they happen to have. The second group might be the larger one. > In any case, I can't imagine writing most software without real data > structures. If you don't know why you want to be able to build clean > hash tables, priority queues, search trees, etc., then you don't know That's a nice illustration of the difficulties - I doubt many computational scientists know much about any of these data structures. -- ------------------------------------------------------------------------------- Konrad Hinsen Laboratoire Leon Brillouin (CEA-CNRS), CEA Saclay, 91191 Gif-sur-Yvette Cedex, France Tel.: +33-1 69 08 79 25 Fax: +33-1 69 08 82 61 E-Mail: khinsen[A]cea.fr ------------------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Sep 26 17:13:56 2005 From: "CCL" To: CCL Subject: CCL: W:CCL: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29311-050926170836-16562-AhQ092k8fVcoKMEhYbtBzA:+:server.ccl.net> X-Original-From: "Konrad Hinsen" Sent to CCL by: "Konrad Hinsen" [khinsen:+:cea.fr] --Replace strange characters with the "at" sign to recover email address--. On 26.09.2005, at 19:18, CCL wrote: > It's not necessarily that they don't want to learn something else. Even > though learning the basic syntax of a new language can take you just a > few days, it can take years to learn the "tricks" and design guidelines > to be able to write efficient (easy to maintain, high performance, etc.) > code. It does take years to become proficient at software design and implementation, but the vast majority of that time is spent on acquiring habits that are independent of any particular language. Actually, I would claim that becoming proficient in software techniques requires learning several languages, if only for the pedagogical value of being exposed to different approaches. However, someone proficient in general techniques can pick up a new language rather rapidly, as most of the concepts will be familiar. > The other reason is that nobody in their right mind would try to rewrite > a working multi-million line Fortran program in C just for the sake of > "elegance" or even potential gained functionality or maintainability. Pretty big packages have been rewritten, at least partially, for gaining functionality and maintainability. Usually one would salvage as much as possible of the core routines in a refactoring process, and rewrite the "outer" logic of the program. I have seen books on such techniques, so their use is probably not exceptional. Anyway, few of us in academic research work with really huge code bases. > Also quite a few people learned Pascal, for example, and probably many > didn't want to learn something else but it didn't survive. So there must > be something else to Fortran. In addition to the reasons that I gave Critical mass and good compilers. > above, Fortran can sometimes produce programs with better performance > than C, but that depends usually on the compiler. The reason is that the > Fortran standard forbids argument aliasing in functions and subroutines > which allows good compilers to perform some forms of aggressive > optimization that would be impossible otherwise. The downside to this is that it creates a nasty source of nearly impossible to detect bugs. What is the value of fast execution if you cannot trust the results? -- ------------------------------------------------------------------------------- Konrad Hinsen Laboratoire Leon Brillouin (CEA-CNRS), CEA Saclay, 91191 Gif-sur-Yvette Cedex, France Tel.: +33-1 69 08 79 25 Fax: +33-1 69 08 82 61 E-Mail: khinsen:+:cea.fr ------------------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Sep 26 17:27:10 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29312-050926171105-19061-9Ri/Tswq30OkcZx3RWpHgA[-]server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 26 Sep 2005 17:10:55 -0400 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com] --Replace strange characters with the "at" sign to recover email address--. It's always discouraging to observe the type of 'language snobbery' that has been posted on the list the last few days. At the end of the day, it's the preference of the researcher, their facility with their tools, and the timely attainment of results that is important, not the type of language, the sex of the person, their height, weight, width, skin color, or religion. The language police should just do their research and stop trying to impose their will on the rest of the community. If their approach is shown to be demonstrably superior to the rest of the community, it will be adopted. If not, then it won't. Jim Kress From owner-chemistry@ccl.net Mon Sep 26 19:39:55 2005 From: "CCL" To: CCL Subject: CCL: x, y, z coordinates of Carbon 60 Message-Id: <-29313-050926193639-6997-CoDX24wEm6RT32d5Bs+cvw * server.ccl.net> X-Original-From: "Tapas Kar" Content-Type: multipart/alternative; boundary="----=_NextPart_000_000C_01C5C2BA.08733240" Date: Mon, 26 Sep 2005 16:47:50 -0600 MIME-Version: 1.0 Sent to CCL by: "Tapas Kar" [tapaskar * cc.usu.edu] --Replace strange characters with the "at" sign to recover email address--. This is a multi-part message in MIME format. ------=_NextPart_000_000C_01C5C2BA.08733240 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Here is the coordinates of c60 Thanks Tapas Kar C 2.228867 0.589111 2.692459 C 3.136230 0.156006 1.643707 C 1.344269 -0.317642 3.265076 C 3.119797 -1.165344 1.212662 C 3.219070 -1.467834 -0.204987 C 3.252396 1.234329 0.676544 C 3.347427 0.944870 -0.679779 C 3.330521 -0.436172 -1.130264 C -0.450027 1.368454 3.238495 C 0.474426 2.316100 2.640121 C -0.024841 0.080734 3.544144 C 1.784302 1.935150 2.373230 C 2.416702 2.333832 1.127380 C -0.262054 3.112671 1.673340 C 0.343018 3.494171 0.481430 C 1.712097 3.096176 0.202515 C -2.139343 -0.852295 2.694336 C -2.583694 0.493500 2.375015 C -0.888275 -1.054200 3.266006 C -1.757767 1.579376 2.641144 C -1.641586 2.657150 1.673813 C -3.330460 0.436340 1.129730 C -3.219391 1.467636 0.204300 C -2.356293 2.602676 0.482498 C -0.504500 -3.003998 1.812057 C -1.811966 -2.793106 1.214737 C -0.052811 -2.153976 2.815018 C -2.611435 -1.741028 1.646179 C -3.347427 -0.944672 0.679138 C -1.712357 -3.096146 -0.202911 C -2.416687 -2.334290 -1.128098 C -3.252396 -1.234772 -0.677155 C 2.195145 -2.113083 1.810822 C 1.723022 -3.001556 0.762695 C 1.326950 -1.698669 2.814377 C 0.403061 -3.437286 0.763306 C -0.343307 -3.494156 -0.481903 C 2.356018 -2.602875 -0.483002 C 1.641846 -2.657272 -1.674408 C 0.262329 -3.112915 -1.673798 C -2.228516 -0.590073 -2.693039 C -1.783798 -1.935867 -2.373825 C -0.473740 -2.316498 -2.640686 C -1.344116 0.317047 -3.265366 C -2.195831 2.112549 -1.811325 C -3.120148 1.164566 -1.213257 C -3.136215 -0.156876 -1.644379 C -1.327454 1.698227 -2.814728 C 0.503616 3.004318 -1.812195 C -0.403854 3.437317 -0.763596 C -1.723800 3.001358 -0.763168 C 0.052109 2.154068 -2.815079 C 2.139191 0.852951 -2.694397 C 2.611130 1.741592 -1.646378 C 1.811386 2.793594 -1.215012 C 0.888062 1.054581 -3.265945 C 0.450638 -1.368439 -3.238693 C 1.758270 -1.579132 -2.641464 C 2.583969 -0.492950 -2.375381 C 0.025146 -0.080734 -3.544144 _____ > From: owner-chemistry * ccl.net [mailto:owner-chemistry * ccl.net] Sent: Monday, September 26, 2005 12:28 PM To: Kar, Tapas Subject: CCL: x, y, z coordinates of Carbon 60 Dear All: Please provide me with the x, y, z coordinates of C60 (the big cluster Carbon-60) if you have the data available, in PDB or Gaussian input or output also OK. Thanks, Jim __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com ------=_NextPart_000_000C_01C5C2BA.08733240 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Here is the coordinates of = c60

Thanks

Tapas = Kar

 

 

  =

C     = 2.228867    0.589111    = 2.692459

C     = 3.136230    0.156006    = 1.643707

C     = 1.344269   -0.317642    = 3.265076

C     = 3.119797   -1.165344    = 1.212662

C     = 3.219070   -1.467834   = -0.204987

C     = 3.252396    1.234329    = 0.676544

C     = 3.347427    0.944870   = -0.679779

C     = 3.330521   -0.436172   = -1.130264

C    = -0.450027    1.368454    = 3.238495

C     = 0.474426    2.316100    = 2.640121

C    = -0.024841    0.080734    = 3.544144

C     = 1.784302    1.935150    = 2.373230

C     = 2.416702    2.333832    = 1.127380

C    = -0.262054    3.112671    = 1.673340

C     = 0.343018    3.494171    = 0.481430

C     = 1.712097    3.096176    = 0.202515

C    = -2.139343   -0.852295    = 2.694336

C    = -2.583694    0.493500    = 2.375015

C    = -0.888275   -1.054200    = 3.266006

C    = -1.757767    1.579376    = 2.641144

C    = -1.641586    2.657150    = 1.673813

C    = -3.330460    0.436340    = 1.129730

C    = -3.219391    1.467636    = 0.204300

C    = -2.356293    2.602676    = 0.482498

C    = -0.504500   -3.003998    = 1.812057

C    = -1.811966   -2.793106    = 1.214737

C    = -0.052811   -2.153976    = 2.815018

C    = -2.611435   -1.741028    = 1.646179

C    = -3.347427   -0.944672    = 0.679138

C    = -1.712357   -3.096146   = -0.202911

C    = -2.416687   -2.334290   = -1.128098

C    = -3.252396   -1.234772   = -0.677155

C     = 2.195145   -2.113083    = 1.810822

C     = 1.723022   -3.001556    = 0.762695

C     = 1.326950   -1.698669    = 2.814377

C     = 0.403061   -3.437286 =    0.763306

C    = -0.343307   -3.494156   = -0.481903

C     = 2.356018   -2.602875   = -0.483002

C     = 1.641846   -2.657272   = -1.674408

C     = 0.262329   -3.112915   = -1.673798

C    = -2.228516   -0.590073   = -2.693039

C    = -1.783798   -1.935867   = -2.373825

C    = -0.473740   -2.316498   = -2.640686

C    = -1.344116    0.317047   = -3.265366

C    = -2.195831    2.112549   = -1.811325

C    = -3.120148    1.164566   = -1.213257

C    = -3.136215   -0.156876   = -1.644379

C    = -1.327454    1.698227   = -2.814728

C     = 0.503616    3.004318   = -1.812195

C    = -0.403854    3.437317   = -0.763596

C    = -1.723800    3.001358   = -0.763168

C     = 0.052109    2.154068   = -2.815079

C     = 2.139191    0.852951   = -2.694397

C     = 2.611130    1.741592   = -1.646378

C     = 1.811386    2.793594   = -1.215012

C    =  0.888062    1.054581   = -3.265945

C     = 0.450638   -1.368439   = -3.238693

C     = 1.758270   -1.579132   = -2.641464

C     = 2.583969   -0.492950   = -2.375381

C     = 0.025146   -0.080734   = -3.544144

 

From: owner-chemistry * ccl.net [mailto:owner-chemistry * ccl.net]
Sent: Monday, September = 26, 2005 12:28 PM
To: Kar, Tapas =
Subject: CCL: x, y, z = coordinates of Carbon 60

 

 Dear = All:

 Please provide me with the x, y, z coordinates of C60 (the big cluster Carbon-60) if you have the data available, in PDB or = Gaussian input or  output also OK.

 Thanks,



 Jim

______________________________________________= ____
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------=_NextPart_000_000C_01C5C2BA.08733240-- From owner-chemistry@ccl.net Mon Sep 26 19:51:28 2005 From: "CCL" To: CCL Subject: CCL: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29314-050926172331-376-VhHFY1DZjbVXN/y0zzwM2A{:}server.ccl.net> X-Original-From: "TJ O'Donnell" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 26 Sep 2005 13:31:52 -0700 MIME-Version: 1.0 Sent to CCL by: "TJ O'Donnell" [tjo{:}acm.org] --Replace strange characters with the "at" sign to recover email address--. Here's the full quote, and a reference. I don't know what the language of the year 2000 will look like, but I know it will be called Fortran. (C A R Hoare, 1982) http://www.sysprog.net/quothist.html -- TJ O'Donnell http://www.gnova.com/ CCL wrote: > Sent to CCL by: "Peter Gannett" [pgannett-,-hsc.wvu.edu] > > --Replace strange characters with the "at" sign to recover email address--. > > My marginally entertaining addition to this discussion: > > So one said, I don't know what language they'll be programming in, in > the future, but it will be Fortran. It works for me, admittedly it was > my first language, but I don't worry about what it looks like or how > efficient, just whether it works and how long it takes me to write > it... > > Pete > > >>>>owner-chemistry{:}ccl.net 09/26 5:55 AM >>> > > > Sent to CCL by: Michel Petitjean [ptitjean[#]itodys.jussieu.fr] > > --Replace strange characters with the "at" sign to recover email > address--. > > To: > Subject: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ > > Dear CCLers, > > Here follows an opinion about fortarn: > >>... >>However, people who know what they're doing stay far from Fortran. >> >>We made used to make fun of people who still wrote in Fortran when I >>was an undergraduate decades ago, and we also said "and they'll > > still > >>be writing in Fortran in 1990 I bet" as though that were an > > impossibly > >>funny joke. Little did we know they'd still be using Fortran in > > 2005. > >>... > > > I disagree with the opinion above. > I have myself developped molecular modeling programs in f77 until > recently. > I find f77 fully satisfactory. Since the beginning of the 70's I hear > that fortran is dying. Other languages die indeed, but fortran > survives. > The question is: why ? > In fact, most things change in computer sciences, but fortran is still > here. > (may be older than you). > Despite a small evolution, fortran seems to be the oldest thing which > has > survived. > Excellent languages much better than fortran appeared and disappeared > (did you remember PL/1 ? Difficulties to find comilers ?) > You may think that only idiots are still programming in fortran: > please look to many industrial company softwares, and you will be > surprised to see that each time libraries of numerical algorithms are > to > be programmed, fortran is retained. > And what about NAG, QCPE, etc... ? > Now what about C/C++ ? Clearly C and similar languages are useful for > teaching or for small size scientific projects. Did you build > complicated > numerical softwares in C ? What about passing a bidimensional array > to a routine in which it is declared as a vector ? What about reading > sequential formatted data files (fixed number of columns, no space to > separate) ? etc.. > Of course you can do all you like in C, but it is so easier in > fortran. > No problem with recursions, pointers, and so on. Portable subroutines > are easy to produce in f77. > Moreover, fortran can call routines compiled in other languages, and > conversely. Did you mix C and C++ ? No ? You may get some surprises. > > I guess that the life expectations of unix, C, and fortran, are long. > The future of other languages is fuzzy. > For numerical applications, the future will be fortran. > > Michel Petitjean, Email: > petitjean{:}itodys.jussieu.fr > ITODYS (CNRS, UMR 7086) ptitjean{:}ccr.jussieu.fr > 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 > 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 > http://petitjeanmichel.free.fr/itoweb.petitjean.html> > From owner-chemistry@ccl.net Mon Sep 26 20:15:01 2005 From: "CCL" To: CCL Subject: CCL: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29316-050926201243-31698-Jfy4fiweqo+jfho+dqgbsw|*|server.ccl.net> X-Original-From: "Warren DeLano" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="US-ASCII" Date: Mon, 26 Sep 2005 17:12:45 -0700 MIME-Version: 1.0 Sent to CCL by: "Warren DeLano" [warren|*|delsci.com] --Replace strange characters with the "at" sign to recover email address--. All languages are great at what they do well, and for number crunching, most compiled languages are fine (Fortran, C, Pascal, etc.). Why quibble over small performance differences? Regarding Python , when it comes to visualizing your results, most widely-adopted and/or actively-developed macromolecular viewers are now Python-based or support Python integration: Chimera, VMD, PyMOL, PMV/Viper, OpenEye's VIDA2, and Schrodinger's Maestro. As a result, many industrial drug-discovery sites have adopted Python internally for "getting stuff done", and even the forthcoming Accelrys suite is sure to support Python through Pipeline Pilot. If you haven't considered Python, you owe it yourself to take a look at some point! It isn't going away thanks to its open-source status, and it can be a tremendous time-saver. There are also some good Java options: Jmol, Astex Viewer, MarvinSpace, and soon JyMOL (PyMOL for Java). Such components are probably best for integrative Java application development, though some can be used effectively from the command line as well. So... * For quick & dirty command-line integration, it is hard to beat Python for workup up results quickly, Perl would be fine too, in many cases, if suitable Perl-based tools existed. * For integrating diverse components into slick GUIs, Java clearly wins out -- though COM/.NET would be reasonable for Windows-only deployments. * For number crunching, use whatever compiled language you want, but be sure to expose those capabilities in a flexible fashion to a shell, Java, or Python framework, In other words, just use an appropriate kind of language for your task, and you'll likely be happy! > > Believe it or not, I'd actually say that Lisp is a pretty > good choice, I agree. In many key respects, Python is simply LISP (or Scheme) with a more accessible syntax. (see http://www.norvig.com/python-lisp.html ) Cheers, Warren -- Warren L. DeLano, Ph.D. Principal Scientist . DeLano Scientific LLC . 400 Oyster Point Blvd., Suite 213 . South San Francisco, CA 94080 USA . Biz:(650)-872-0942 Tech:(650)-872-0834 . Fax:(650)-872-0273 Cell:(650)-346-1154 . mailto:warren|*|delsci.com > -----Original Message----- > From: owner-chemistry|*|ccl.net [mailto:owner-chemistry|*|ccl.net] > Sent: Monday, September 26, 2005 3:50 PM > To: Warren DeLano > Subject: CCL: W:CCL: Cleaning up dusty deck fortran and > converting to C/C++ > > > Sent to CCL by: "Konrad Hinsen" [khinsen[A]cea.fr] > > --Replace strange characters with the "at" sign to recover > email address--. > > On 25.09.2005, at 06:39, "Perry E. Metzger" [perry]*[piermont.com] > > > > If your code isn't computationally bound and the slight > holes in the > > safety aren't an issue, Java certainly is better for you than C. Of > > course, if you aren't concerned about performance, Python > seems even > > nicer. Python is a lot of fun, if a bit odd, but the interpreter is > > very slow. I do not recommend Perl for this sort of thing. (I think > > I would say that Python is a better choice than Java for > number crunching stuff, because Python provides an "emergency > exit" in the form of a nice interface to C code. When do you > hit a bottleneck, just rewrite that piece of code in C, or > (better yet) in Pyrex. > > The combination of Python and C has been used for some > serious numerical packages, including at least one in > computational chemistry: > > http://www.pythonology.com/success&story=mmtk > > > Believe it or not, I'd actually say that Lisp is a pretty > good choice, > > especially the implementations with very good compilers for > numerical > > work like CMUCL, SBCL, and various commercial compilers > like Allegro > > Common Lisp. Lisp is very alien to non-computer science types, and > > Fine, but are those compilers quickly available for new > architectures? Few computational scientists would want to > limit their code to x86 architectures. Many languages share > that problem. In practice, only C, Fortran, and anything > based on them (i.e. compiled into them or implemented in > them) fit the bill, with Java perhaps being a good candidate. > > > However, many computational chemists try to "go cheap" on learning > > about their tools and picking good ones. That means the difference > > Indeed. > > > > Yup, but if you know what you're doing it pays a dividend > in the end. > > There are algorithms you just can't express in Fortran cleanly. I > > I agree, but this is very hard to see if all you have ever > used is Fortran. > > > Sure, rewriting your code won't get you publications, but > when you're > > done you can do new things faster. The name of the game, > after all, is > > economizing on manpower and getting the computer to subsume > more and > > more of your task and to do its work as fast as possible. > Failing to > > invest in your tools is pennywise but pound foolish. > > That is true from a global point of view, but that's not the > one of the individual scientst who makes decisions. The > research environment provides certain types of people and > certain types of budgets, which usually don't include > training in programming or staff with such experience. I > don't think we will see any progress before modern software > development techniques become part of the curriculum of > science students. > > > Arrays are rarely the first tool I think of -- or even ever > a tool I > > think of. They're fine tools for building other data structures -- > > they're often hidden deep underneath the covers of things like hash > > tables and such -- but what you want to be thinking of is > > *abstractions*, not *implementations*. The non-professional thinks > > first of what to implement, the professional thinks first > about what > > abstractions to build. > > My experience with scientists is that this approach is > natural for some, whereas others prefer to start at the > implementation level of whatever language they happen to > have. The second group might be the larger one. > > > In any case, I can't imagine writing most software without > real data > > structures. If you don't know why you want to be able to > build clean > > hash tables, priority queues, search trees, etc., then you > don't know > > That's a nice illustration of the difficulties - I doubt many > computational scientists know much about any of these data structures. > -- > -------------------------------------------------------------- > ----------------- > Konrad Hinsen > Laboratoire Leon Brillouin (CEA-CNRS), CEA Saclay, > 91191 Gif-sur-Yvette Cedex, France > Tel.: +33-1 69 08 79 25 > Fax: +33-1 69 08 82 61 > E-Mail: khinsen|*|cea.fr > -------------------------------------------------------------- > ----------------- > > > > -= This is automatically added to each message by the mailing > script =- > To send e-mail to subscribers of CCL put the string CCL: on > your Subject: line> > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST|*|ccl.net> > If your is mail bouncing from ccl.net domain due to spam > filters, please> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > > > From owner-chemistry@ccl.net Mon Sep 26 20:12:20 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29315-050926185107-25863-U+SVJjY7jCqa4B1UKx5tBw**server.ccl.net> X-Original-From: jle Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Mon, 26 Sep 2005 18:54:48 -0400 Mime-Version: 1.0 (Apple Message framework v623) Sent to CCL by: jle [jle**theworld.com] --Replace strange characters with the "at" sign to recover email address--. Mamma told me to never answer emails like this, but sometimes I just can't help myself... Apologies in advance for my inability to keep quiet. On Sep 26, 2005, at 5:10 PM, CCL wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam[-]kressworks.com] > > --Replace strange characters with the "at" sign to recover email > address--. > > It's always discouraging to observe the type of 'language snobbery' > that has > been posted on the list the last few days. While there might have been aspects which fall under "language snobbery", I also think there's been honest efforts to describe aspects of commercial (chemical) software development. Waiving it away because it's not of interest isn't the correct way of dealing with it. This is why delete keys were created. > > At the end of the day, it's the preference of the researcher, their > facility > with their tools, and the timely attainment of results that is > important, > not the type of language, the sex of the person, their height, weight, > width, skin color, or religion. If one's doing research, then it's far less important to concern oneself about language and tool choice. If, however, one's trying to make something others will use, it's more important to use good practices. It's a bit easier going back to fix bugs without the original author when the code's readable, and it's trying to do things it's designed to do. And man it's tiring reinventing wheels... Things have (really) changed over the last 30 years, and I think we're not paying enough attention to this - and how we can/should adapt our methods and work styles to the changes. > > The language police should just do their research and stop trying to > impose > their will on the rest of the community. If their approach is shown > to be > demonstrably superior to the rest of the community, it will be > adopted. If > not, then it won't. It's not really a case of "imposing their will" as "stating the facts". If people reading this are in the business of training new folks in our field, it's their job to train them correctly. If the intended end is "skilled to develop software", they've got to know how it's done - otherwise, they'll have difficulties getting work. If it's not, then this hasn't been a discussion which has much relevance. I guess, like many aspects of life, the trick's to pay attention to the important details and let the others slip. The trick's knowing what's important... Joe > > > Jim Kress> To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line> > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST**ccl.net> > If your is mail bouncing from ccl.net domain due to spam filters, > please> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+ > > From owner-chemistry@ccl.net Mon Sep 26 22:52:58 2005 From: "CCL" To: CCL Subject: CCL: [CCL]: Cleaning up dusty deck fortran and converting to C/C++ Message-Id: <-29317-050926220909-18929-Lm5wtjObSnVrqOX+nYP6fA+*+server.ccl.net> X-Original-From: makowskm+*+chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-2 Date: Tue, 27 Sep 2005 03:11:38 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: makowskm+*+chemia.uj.edu.pl --Replace strange characters with the "at" sign to recover email address--. To give a small counterexample to pretences of Fortran being the only one really efficient in crunching numbers. ATLAS which is very popular, due to its very high efficiency, implementation of BLAS routines is just written in C, providing only interfaces to Fortran. Yours, Marcin Makowski -- Dr Marcin Makowski Jagiellonian University Department of Theoretical Chemistry email:makowskm+*+chemia.uj.edu.pl or Kyushu University email:marcin+*+cube.kyushu-u.ac.jp From owner-chemistry@ccl.net Mon Sep 26 23:28:59 2005 From: "CCL" To: CCL Subject: CCL: x, y, z coordinates of Carbon 60 Message-Id: <-29318-050926181259-5545-Nj5Rb7ecHBfq3X4R+Teo5w-.-server.ccl.net> X-Original-From: "Xi Chen" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Mon, 26 Sep 2005 17:36:24 -0400 MIME-Version: 1.0 Sent to CCL by: "Xi Chen" [Xi.Chen-.-uky.edu] --Replace strange characters with the "at" sign to recover email address--. Hi, Jim Do you mean the coordinates of C-60? You can easily generate the geometry of C-60 from the "ring fragment" group of Gaussview software. Below is the Gaussian input for C-60. Best Xi Chen %chk=c60.chk %mem=6MW %nproc=1 # hf/3-21g Title Card Required 0 1 C -1.18571434 0.37142857 0.00000000 C 0.27817466 0.37142857 0.00000000 C 0.97046366 1.57062657 0.00000000 C 0.23848166 2.83838457 -0.00001900 C -1.14618634 2.83835257 0.00000500 C -1.87809234 1.57055757 0.00002100 C -1.63809434 -0.73495643 -0.84514300 C -0.45380834 -1.41870843 -1.36751300 C 0.73055166 -0.73491643 -0.84518700 C 1.85072266 -0.58221543 -1.64467700 C 2.15471866 1.73204957 -0.84525000 C 0.97036766 3.78330857 -0.84526500 C 0.27796466 4.67708657 -1.64470200 C -1.18592834 4.67706357 -1.64464800 C -1.87819434 3.78325957 -0.84515400 C -3.06251634 3.09945257 -1.36745400 C -3.06245434 1.73193557 -0.84510200 C -3.49036034 0.68543557 -1.64450700 C -2.75836334 -0.58232343 -1.64452900 C -0.45386034 -1.91281343 -2.66101900 C -1.63818634 -1.75144543 -3.50614400 C -2.75840034 -1.10468743 -3.01203600 C -3.49041434 -0.15977943 -3.85720300 C -3.94278434 0.94657257 -3.01201000 C -3.94283634 2.24009057 -3.50610800 C -3.49047034 3.34646557 -2.66095700 C -2.75858534 4.29142857 -3.50619100 C -1.63835834 4.93823157 -3.01217300 C 2.15465766 3.09958357 -1.36763700 C 0.73022166 3.92176857 -5.67325800 C 1.85049166 3.76914657 -4.87388600 C 2.58246466 2.50139557 -4.87388000 C 2.15456266 1.45490057 -5.67330600 C 0.97023266 1.61627957 -6.51843700 C -1.18605034 2.81538457 -6.51837200 C -1.63841934 3.92174357 -5.67318700 C -0.45411034 4.60554457 -5.15088600 C -0.45407334 5.09964257 -3.85737800 C 0.73028566 4.93824757 -3.01221300 C 1.85051166 4.29151057 -3.50632700 C 3.03485966 2.24024557 -3.50637300 C 3.03491666 0.94675557 -3.01226300 C 2.58252366 -0.15964543 -3.85740200 C 2.15459566 0.08737557 -5.15092200 C 0.97031166 -0.59642043 -5.67323000 C 0.23830966 0.34847957 -6.51838300 C -1.14636034 0.34846357 -6.51832700 C -1.87834734 1.61621357 -6.51833200 C -2.75862034 3.76905057 -4.87370400 C -3.49051934 2.50125757 -4.87365800 C -3.06263434 1.45478157 -5.67310300 C -3.06257934 0.08725357 -5.15073900 C -1.87825234 -0.59648943 -5.67312600 C -1.18586434 -1.49026843 -4.87371500 C 0.27802866 -1.49024243 -4.87374700 C 0.73044366 -1.75137443 -3.50626500 C 1.85066466 -1.10457543 -3.01222400 C 2.58248666 3.34662757 -2.66118400 C 2.58260166 0.68558557 -1.64469900 C 0.27785766 2.81542257 -6.51840400 -----Original Message----- > From: "CCL" To: "Chen, Xi " Date: Mon, 26 Sep 2005 11:28:24 -0700 (PDT) Subject: CCL: x, y, z coordinates of Carbon 60 Dear All: Please provide me with the x, y, z coordinates of C60 (the big cluster Carbon-60) if you have the data available, in PDB or Gaussian input or output also OK. Thanks, Jim __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Mon Sep 26 23:28:59 2005 From: "CCL" To: CCL Subject: CCL: About compiling Gaussian98 Message-Id: <-29319-050926232458-15232-gynGQ2pnIlbCNIfo+Slqlw{:}server.ccl.net> X-Original-From: Li qiang Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1729497419-1127787893=:53162" Date: Mon, 26 Sep 2005 19:24:53 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Li qiang [cougarhead_2003{:}yahoo.com] --Replace strange characters with the "at" sign to recover email address--. --0-1729497419-1127787893=:53162 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CLLers I was trying to compile g98A11.2 on a linux machine(i386). I used several compilers including g77, ifort, and pgf77. But none of them working. Until it started to compile g98, it had error message as shown below. g98/gau-cpp -Ig98 -Ig98s -DGAUSS_PAR -DGAUSS_THPAR -DDEFMAXSHL=20000 -DDEFMAXATM=20000 -DDEFMAXNZ=20000 -DDEFNVDIM=257 -DDEFARCREC=1024 -DMERGE_LOOPS -DUSE_ESSL -D_I386_ -DLITTLE_END -DUSING_F2C -DDEFMAXIOP=100 -DDEFMAXCHR=1024 -DDEFLMAX=13 -DDEFN3MIN=10 -DDEFMAXHEV=2000 -DDEFCACHE=64 -DDEFMAXLECP=10 -DDEFMAXFUNIT=5 -DDEFMAXFFILE=10000 -DDEFMAXFPS=1300 -DDEFMAXINFO=200 -DDEFMAXOP=120 -DDEFMAXTIT=100 -DDEFMAXRTE=4000 -DDEFMAXOV=500 -D_ALIGN_CORE_ -DCA1_DGEMM -DCA2_DGEMM -DCAB_DGEMM -DLV_DSP -DO_BKSPEF -DDEFMXTS=1500 -DDEFMXBAS=500 -DDEFMXOPT=50 -DDEFMXBOND=12 -DDEFMXSPH=250 -DDEFMXINV=1500 ml0.F ml0.f ifort -g -O2 -c ml0.f make[1]: Leaving directory `g98' ifort -g -O2 -o g98 ml0.o util.so util.so: the use of `tmpnam' is dangerous, better use `mkstemp' util.so: undefined reference to `__ctype_b' util.so: undefined reference to `wait_' util.so: undefined reference to `fork_' make: *** [g98] Error 1 endif Can any expert tell me how I should go with this? Thank you very much in advance! __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com --0-1729497419-1127787893=:53162 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Dear CLLers
I was trying to compile g98A11.2 on a linux machine(i386). I used several compilers including g77, ifort, and pgf77. But none of them working. Until it started to compile g98, it had error message as shown below.
 
g98/gau-cpp -Ig98 -Ig98s -DGAUSS_PAR -DGAUSS_THPAR  -DDEFMAXSHL=20000 -DDEFMAXATM=20000 -DDEFMAXNZ=20000 -DDEFNVDIM=257 -DDEFARCREC=1024 -DMERGE_LOOPS -DUSE_ESSL -D_I386_ -DLITTLE_END -DUSING_F2C -DDEFMAXIOP=100 -DDEFMAXCHR=1024 -DDEFLMAX=13 -DDEFN3MIN=10 -DDEFMAXHEV=2000 -DDEFCACHE=64 -DDEFMAXLECP=10 -DDEFMAXFUNIT=5 -DDEFMAXFFILE=10000 -DDEFMAXFPS=1300 -DDEFMAXINFO=200 -DDEFMAXOP=120 -DDEFMAXTIT=100 -DDEFMAXRTE=4000 -DDEFMAXOV=500 -D_ALIGN_CORE_ -DCA1_DGEMM -DCA2_DGEMM -DCAB_DGEMM -DLV_DSP -DO_BKSPEF -DDEFMXTS=1500 -DDEFMXBAS=500 -DDEFMXOPT=50 -DDEFMXBOND=12 -DDEFMXSPH=250 -DDEFMXINV=1500   ml0.F ml0.f
ifort -g  -O2    -c ml0.f
make[1]: Leaving directory `g98'
ifort -g   -O2    -o g98 ml0.o   util.so
util.so: the use of `tmpnam' is dangerous, better use `mkstemp'
util.so: undefined reference to `__ctype_b'
util.so: undefined reference to `wait_'
util.so: undefined reference to `fork_'
make: *** [g98] Error 1
endif
 
Can any expert tell me how I should go with this?
Thank you very much in advance!

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