31.03.10, 18:19, "Peter Murray-Rust" <[email protected]>: > > > On Wed, Mar 31, 2010 at 5:43 PM, Geoffrey Hutchison <[email protected]> wrote: > > > More accurately, however, I have watched while a compchem syadmin expert > > > has spent an hour compiling MPQC. This requires the BLAS/LAPACK library > > > which took him a considerable time to tame - and he's been through this > > > before. If I'd had to do this myself (and I do know how to make make and > > > configure in general terms) it would have taken me a week or probably > > > longer. It was NOT trivial. > > > > No offense, but if a "compchem sysadmin expert" has problems with > > BLAS/LAPACK and has done it before, they're not really an expert. > > BLAS/LAPACK (or ATLAS) are easy to install on every Linux workstation or > > server I have ever used. Indeed, on most compchem Linux machines, it's > > already installed. > > > > > Well I won't go into it in detail, but the point is that there are people who > find this easy and people who don't. Among other things we have to compile it > on machine A in a static manner and transfer it to a grid where most of the > libraries have been stripped off. > > But in any case *I* didn't find it easy. Firstly you have to *compile* the > program. I've done a lot of compiling (but not recently). I went to > http://www.mpqc.org/mpqc-snapshot-html/compile.html > and tried to follow the instructions. I failed. I am not stupid or > incompetent, simply ignorant. There are a lot of people like me who do not > normally compile Linux programs and who get turned off very rapidly indeed by > the compilation problem.
It's common problem over QC programs - many of them use custom build systems, all of them require accurate choice of compiler/libraries, etc. Pre-buit packages will always lack optimal performance, so, I think everyone starting to work in QC should pass through this way > > If I had been wanting to run it on a Windows machine what would I have done? > There is no binary on the MPQC site and no indication of how to compile it in > Windows. It's not trivial. Windows users are always out of luck in QC field :) Most of software was written in early times when there wasn't any Windows or Linux :) > > So I reiterate my problem. Many people want to use compchem programs and > don't know where to start or how to proceed. There is currently a priesthood > of compchemists which makes it very difficult when you don't have one at hand. > > I have no idea what apt-get is and it's not on the MPQC compile page. > > The point I am trying to make is that I am suggesting the BO try to make it > easy for chemists, not Linux / Ubuntu / Debian experts , to run a small > number of Open programs. I don't want to compile them, only run them. I know > what the programs do. I do not know and I don't want to know what the > compilers do. Is there a way the BO can help? > > > > -- > Peter Murray-Rust > Reader in Molecular Informatics > Unilever Centre, Dep. Of Chemistry > University of Cambridge > CB2 1EW, UK > +44-1223-763069 -- Regards, Konstantin Яндекс.Почта. Письма есть. Спама - нет. http://mail.yandex.ru/nospam/sign ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
