Dear Gavin Thank you very much for your complete explanation. Best wishes, Luis
2017-11-23 3:15 GMT-02:00 Gavin Abo <gs...@crimson.ua.edu>: > Students, Classroom Educators (Professors), and Open-Source Contributors > might be able to get a free license for some Intel tools: > > https://software.intel.com/en-us/parallel-studio-xe/choose-download > > For WIEN2k, I believe commercial researchers have to buy a commercial > license. Professors doing research are paid a salary and student > researchers are paid a stipend or are working on a funded research project > typically, such that they usually have to buy an academic license: > https://software.intel.com/en-us/articles/non-commercial-software-faq > https://software.intel.com/en-us/articles/academic-pricing > > The old non-commerical license that was less restrictive on who could use > it or what it could be used for was discontinued: > > https://software.intel.com/en-us/forums/intel-fortran- > compiler-for-linux-and-mac-os-x/topic/533638 > > For WIEN2k 17.1, if you use a ifort/mkl version older than update 2 of the > 2013 composer xe, you need to patch the code to use the -Dold_scalapack > switch: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16487.html > > However, it is recommend to use a ifort/mkl version newer than that, which > uses the new pzheevr function. This is because there were cases were the > old Scalapack diagonalization failed: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16484.html > > You probably do NOT want to use the 16.0.3.210 version due to the serious > bug that it has: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16520.html > > Some, or perhaps all, of the 2016 and 2017 versions are known to be > problematic with large arrays and using -assume nobuffered_io may help > resolve this: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16232.html > > There are known file IO problems with 2018, but there may be fixes in the > mailings list for that: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589.html > > Depending on your Linux operating system version, you might want to check > the Intel Release Notes to determine which version has matching support > with the ifort/mkl version that you are using: > > https://software.intel.com/en-us/articles/intel-parallel- > studio-xe-release-notes-and-new-features > For example, the 2018 update 1 version of ifort/mkl has "4.3 Operating > System Requirements": > > Debian* 8, 9 > Fedora* 25, 26 > Red Hat Enterprise Linux* 6, 7 (equivalent CentOS versions supported, but > not separately tested) > SUSE Linux Enterprise Server* 11, 12 > Ubuntu* 14.04, 16.04, 17.04 > macOS* 10.12, 10.13 > > Sorry, I currently don't know which of the 2016/2017/2018 ifort/mkl > versions are more stable with WIEN2k. So you would have to do your own > testing. > > On 11/22/2017 10:14 AM, Luis Ogando wrote: > > ¡ Gracias Pablo ! > I hope do not find any problem with the last version. > Thank you again, > Luis > > 2017-11-22 15:07 GMT-02:00 delamora <delam...@unam.mx>: > >> Estimado Luis, >> You need a recent compiler for the WIEN2k 17.1 >> As researcher you can get a free licence >> >> NaCl U2 >> >> Pablo >> ------------------------------ >> *De:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Luis >> Ogando <lcoda...@gmail.com> >> *Enviado:* miércoles, 22 de noviembre de 2017 05:02:54 a. m. >> *Para:* A Mailing list for WIEN2k users >> *Asunto:* [Wien] Intel compilers and MPI versions >> >> Dear Wien2k community, >> >> Greetings ! >> Is there a recommended version of the Intel compilers and MPI to use >> with Wien2k ? >> Thank you ! >> Best wishes, >> Luis >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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