[Wien] Intel compilers and MPI versions

[Gavin Abo]

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 
> <mailto: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
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> en nombre de
>     Luis Ogando <lcodacal at gmail.com <mailto: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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171122/0ea7d135/attachment.html>