[Wien] Intel compilers and MPI versions

[Luis Ogando]

Dear Gavin

   Thank you very much for your complete explanation.
   Best wishes,
                          Luis


2017-11-23 3:15 GMT-02:00 Gavin Abo <gsabo at 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 <delamora at 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-bounces at zeus.theochem.tuwien.ac.at> en nombre de Luis
>> Ogando <lcodacal at 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
>>
>
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