Re: [Wien] Intel compilers

2021-07-18 Thread Gavin Abo 
I haven't did a benchmark [1] on my computer using both gfortran and 
ifort of oneAPI to compare, so I don't know quantitatively for my 
system.  I'm just using an AMD processor computer with 4 cores which 
seems to be good enough for running a single small unit cell calculation 
or for troubleshooting some WIEN2k issues.  However, it is not so great 
for doing today's cutting edge research calculations which can require 
multiple calculations for structure optimization, convergence tests, 
computationally expensive hybrid calculations, etc.  For those, a hpc 
(high performance computer) cluster is desirable.



Qualitatively, I haven't not noticed a difference in speed of 
calculations between gfortran and ifort of the older Parallel Studio 
with my computer.  The main reason I had switched to gfortran was that 
Intel with Parallel Studio had discontinued the free non-commercial 
license and the non-commercial license was too expensive to purchase.  
Though, I could now reconsider using Intel's compilers again as oneAPI 
provides them free for non-commercial use again as seen on Intel's FAQ 
page [2] were it states:



/Are all of the oneAPI Toolkits available for free?//
//
//Yes, all of the oneAPI Toolkits are available for free download and 
use for commercial and non-commercial purposes./



A secondary reason was gfortran seemed more stable as WIEN2k seemed to 
break every once in awhile with each new Intel compiler release such as 
with file I/O as they were improving their compliance with Fortran 
standards [3].  The WIEN2k developers were superb in addressing errors 
from Intel's I/O changes but the memory issue [4,5] was something only 
Intel could address.  Since I could not use the newer Parallel Studio 
version with the memory leak fix after the trial period expired and 
there was not a free non-commercial license to continue using it, it was 
only natural back then to use gfortran instead.



It is also hard to know if the speed of calculations on a computer 
system will better with one compiler over another as it could depend on 
the hardware, compiler settings, and software (e.g., libraries) used on 
that system.  Since each computer system can be unique, you would have 
to test yourself which has the faster calculation speed for you.



If I recall correctly, another user benchmarked gfortran and ifort 
getting similar speed results for the two.  You can read more about at [6].



If your system has Intel processors, the Intel compilers/libraries are 
probably better to use as you would expect the Intel software engineers 
to have optimized those for their processors.  On the other hand, the 
Intel compilers/libraries might have just barely get working support by 
Intel such that they may be less optimized for AMD processors.  Refer to 
[7] having the statement:


/
/

/Intel's compilers may or may not optimize to the same degree for 
non-Intel microprocessors for optimizations that are not unique to Intel 
microprocessors/



For an AMD processor computer system, you might recall that one WIEN2k 
user was trying to improve the speed by using AOCL [8,9] instead of 
Intel MKL but I don't know if they ever got it to work.



[1] http://susi.theochem.tuwien.ac.at/reg_user/benchmark/

[2] 
https://software.intel.com/content/www/us/en/develop/articles/oneapi-commercial-faq.html


[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17542.html


[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html


[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19081.html


[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16159.html


[7] https://en.wikipedia.org/wiki/Intel_C%2B%2B_Compiler

[8] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20424.html


[9] https://developer.amd.com/amd-aocl/


On 7/17/2021 1:17 PM, delamora wrote:
I use intel compilers because they are faster than gfortran. Is this 
what you see or you find then to be with same speed?


Saludos

Pablo


*De:* Wien  en nombre de 
Gavin Abo 

*Enviado:* viernes, 16 de julio de 2021 09:06 p. m.
*Para:* wien@zeus.theochem.tuwien.ac.at 
*Asunto:* Re: [Wien] Intel compilers

I have been using gfortran recently.  So I don't know about oneAPI as 
I have never used it.  According to [2] that was in the previous 
email, the oneAPI Base Toolkit would be needed for MKL and the oneAPI 
HPC toolkit would be needed for the C (icc) and Fortran (ifort) 
compiler (and Intel MPI if you need that).



[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html>


[2] https://www.scivision.dev/intel-oneapi-fortran-install/ 
<https://www.scivision.dev/intel-oneapi-fortran-install/>



On 7/16/2021 8:00 PM, delamora wrote:

Thank you Gavin Abo and Laurence Marks.
It seems that I

Re: [Wien] Intel compilers

2021-07-17 Thread delamora 
I use intel compilers because they are faster than gfortran. Is this what you 
see or you find then to be with same speed?

Saludos

Pablo


De: Wien  en nombre de Gavin Abo 

Enviado: viernes, 16 de julio de 2021 09:06 p. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Intel compilers


I have been using gfortran recently.  So I don't know about oneAPI as I have 
never used it.  According to [2] that was in the previous email, the oneAPI 
Base Toolkit would be needed for MKL and the oneAPI HPC toolkit would be needed 
for the C++ and Fortran compiler (and MPI if you need that).


[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html

[2] https://www.scivision.dev/intel-oneapi-fortran-install/


On 7/16/2021 8:00 PM, delamora wrote:
Thank you Gavin Abo and Laurence Marks.
It seems that I can download it from Mexico.
Now; I want it for the WIEN2k, so what package I download;
Base Kit or All Kit ?
I supose that the Base Kit would be OK, but then do I need the HCP Kit or the 
loT Kit of the Render Kit?
I ask because before the oneAPI there was the Parallel Studio that took a lot 
of memory in the computer.

Saludos

Pablo


De: Wien 
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 en nombre de Laurence Marks 
<mailto:laurence.ma...@gmail.com>
Enviado: viernes, 16 de julio de 2021 08:28 p. m.
Para: A Mailing list for WIEN2k users 
<mailto:wien@zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Intel compilers

Note: this is for the US, probably not for every country.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Fri, Jul 16, 2021, 20:24 Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

The Intel compilers (e.g., C++ and Fortran) currently seem to be free for 
everyone with oneAPI without Priority Support from Intel as seen at:

https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYNBroi3Q$>

If you need the Priority Support from Intel, you have to buy that.  Though, you 
could use the free 'Community Support' instead of the 'Priority Support' as 
seen at:

https://www.scivision.dev/intel-oneapi-fortran-install/<https://urldefense.com/v3/__https://www.scivision.dev/intel-oneapi-fortran-install/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaY3yW43-g$>
https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$>

On 7/16/2021 5:28 PM, delamora wrote:
Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo
___
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

Re: [Wien] Intel compilers

2021-07-17 Thread Fecher, Gerhard 
Just a remark,
I found at least 2 problems with the oneAPI
1) it seems to work not always work correctly for AMD processors (I use EPYC) 
this is different to the Parallel Studio 17
2) the Python version installed with oneAPI causes troubles (segmentation 
faults)

I would suggest a minimum installation using only the things that are realy 
needed, as Laurence tells just Fortran and MKL and maybe MPI

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Samstag, 17. Juli 2021 04:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Intel compilers

You want the fortran compiler & mkl. If you have multiple computers you need 
the parallel libraries. C is optional, nothing in Wien2k really needs it (gcc 
is fine).

Sounds like you also need more disk! Hard drives are cheap.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Fri, Jul 16, 2021, 21:00 delamora 
mailto:delam...@unam.mx>> wrote:
Thank you Gavin Abo and Laurence Marks.
It seems that I can download it from Mexico.
Now; I want it for the WIEN2k, so what package I download;
Base Kit or All Kit ?
I supose that the Base Kit would be OK, but then do I need the HCP Kit or the 
loT Kit of the Render Kit?
I ask because before the oneAPI there was the Parallel Studio that took a lot 
of memory in the computer.

Saludos

Pablo


De: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 en nombre de Laurence Marks 
mailto:laurence.ma...@gmail.com>>
Enviado: viernes, 16 de julio de 2021 08:28 p. m.
Para: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Asunto: Re: [Wien] Intel compilers

Note: this is for the US, probably not for every country.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Fri, Jul 16, 2021, 20:24 Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

The Intel compilers (e.g., C++ and Fortran) currently seem to be free for 
everyone with oneAPI without Priority Support from Intel as seen at:

https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYNBroi3Q$>

If you need the Priority Support from Intel, you have to buy that.  Though, you 
could use the free 'Community Support' instead the 'Priority Support' as seen 
at:

https://www.scivision.dev/intel-oneapi-fortran-install/<https://urldefense.com/v3/__https://www.scivision.dev/intel-oneapi-fortran-install/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaY3yW43-g$>
https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$>

On 7/16/2021 5:28 PM, delamora wrote:
Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaZagUZBiQ$
SEARCH the MAILING-LIST at:  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYw8xRelg$
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdOrE5Dnovd1BHGgGlBCWsFH0Wndwy63mkV2YAhhOWBeQQoEO3nrljYNQHP4F7GB3_jnCA$
SEARCH the MAILING-LIST at:  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdOrE5Dnovd1BHGgGl

Re: [Wien] Intel compilers

2021-07-16 Thread Laurence Marks 
You want the fortran compiler & mkl. If you have multiple computers you
need the parallel libraries. C is optional, nothing in Wien2k really needs
it (gcc is fine).

Sounds like you also need more disk! Hard drives are cheap.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Fri, Jul 16, 2021, 21:00 delamora  wrote:

> Thank you Gavin Abo and Laurence Marks.
> It seems that I can download it from Mexico.
> Now; I want it for the WIEN2k, so what package I download;
> Base Kit or All Kit ?
> I supose that the Base Kit would be OK, but then do I need the HCP Kit or
> the loT Kit of the Render Kit?
> I ask because before the oneAPI there was the Parallel Studio that took a
> lot of memory in the computer.
>
> Saludos
>
> Pablo
>
> --
> *De:* Wien  en nombre de
> Laurence Marks 
> *Enviado:* viernes, 16 de julio de 2021 08:28 p. m.
> *Para:* A Mailing list for WIEN2k users 
> *Asunto:* Re: [Wien] Intel compilers
>
> Note: this is for the US, probably not for every country.
>
> ---
> Prof Laurence Marks
> "Research is to see what everyone else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Fri, Jul 16, 2021, 20:24 Gavin Abo  wrote:
>
> The Intel compilers (e.g., C++ and Fortran) currently seem to be free for
> everyone with oneAPI without Priority Support from Intel as seen at:
>
>
> https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html
> <https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYNBroi3Q$>
>
> If you need the Priority Support from Intel, you have to buy that.
> Though, you could use the free 'Community Support' instead the 'Priority
> Support' as seen at:
>
> https://www.scivision.dev/intel-oneapi-fortran-install/
> <https://urldefense.com/v3/__https://www.scivision.dev/intel-oneapi-fortran-install/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaY3yW43-g$>
>
> https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html
> <https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$>
>
> On 7/16/2021 5:28 PM, delamora wrote:
>
> Dear WIEN community;
> Are there free intel compilers for academic use?
>
> Thanks
>
> Pablo
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaZagUZBiQ$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYw8xRelg$
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdOrE5Dnovd1BHGgGlBCWsFH0Wndwy63mkV2YAhhOWBeQQoEO3nrljYNQHP4F7GB3_jnCA$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdOrE5Dnovd1BHGgGlBCWsFH0Wndwy63mkV2YAhhOWBeQQoEO3nrljYNQHP4F7GNghlWnA$
>
___
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

Re: [Wien] Intel compilers

2021-07-16 Thread Gavin Abo 
I have been using gfortran recently.  So I don't know about oneAPI as I 
have never used it.  According to [2] that was in the previous email, 
the oneAPI Base Toolkit would be needed for MKL and the oneAPI HPC 
toolkit would be needed for the C++ and Fortran compiler (and MPI if you 
need that).



[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html


[2] https://www.scivision.dev/intel-oneapi-fortran-install/


On 7/16/2021 8:00 PM, delamora wrote:

Thank you Gavin Abo and Laurence Marks.
It seems that I can download it from Mexico.
Now; I want it for the WIEN2k, so what package I download;
Base Kit or All Kit ?
I supose that the Base Kit would be OK, but then do I need the HCP Kit 
or the loT Kit of the Render Kit?
I ask because before the oneAPI there was the Parallel Studio that 
took a lot of memory in the computer.


Saludos

Pablo


*De:* Wien  en nombre de 
Laurence Marks 

*Enviado:* viernes, 16 de julio de 2021 08:28 p. m.
*Para:* A Mailing list for WIEN2k users 
*Asunto:* Re: [Wien] Intel compilers
Note: this is for the US, probably not for every country.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what 
nobody else has thought", Albert Szent-Györgyi

www.numis.northwestern.edu <http://www.numis.northwestern.edu>

On Fri, Jul 16, 2021, 20:24 Gavin Abo <mailto:gabo13...@gmail.com>> wrote:


The Intel compilers (e.g., C++ and Fortran) currently seem to be
free for everyone with oneAPI without Priority Support from Intel
as seen at:



https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html

<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYNBroi3Q$>

If you need the Priority Support from Intel, you have to buy
that.  Though, you could use the free 'Community Support' instead
of the 'Priority Support' as seen at:

https://www.scivision.dev/intel-oneapi-fortran-install/

<https://urldefense.com/v3/__https://www.scivision.dev/intel-oneapi-fortran-install/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaY3yW43-g$>

https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html

<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$>

On 7/16/2021 5:28 PM, delamora wrote:

Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo


___
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

Re: [Wien] Intel compilers

2021-07-16 Thread delamora 
Thank you Gavin Abo and Laurence Marks.
It seems that I can download it from Mexico.
Now; I want it for the WIEN2k, so what package I download;
Base Kit or All Kit ?
I supose that the Base Kit would be OK, but then do I need the HCP Kit or the 
loT Kit of the Render Kit?
I ask because before the oneAPI there was the Parallel Studio that took a lot 
of memory in the computer.

Saludos

Pablo


De: Wien  en nombre de Laurence Marks 

Enviado: viernes, 16 de julio de 2021 08:28 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Intel compilers

Note: this is for the US, probably not for every country.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Fri, Jul 16, 2021, 20:24 Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

The Intel compilers (e.g., C++ and Fortran) currently seem to be free for 
everyone with oneAPI without Priority Support from Intel as seen at:

https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYNBroi3Q$>

If you need the Priority Support from Intel, you have to buy that.  Though, you 
could use the free 'Community Support' instead the 'Priority Support' as seen 
at:

https://www.scivision.dev/intel-oneapi-fortran-install/<https://urldefense.com/v3/__https://www.scivision.dev/intel-oneapi-fortran-install/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaY3yW43-g$>
https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$>

On 7/16/2021 5:28 PM, delamora wrote:
Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaZagUZBiQ$
SEARCH the MAILING-LIST at:  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYw8xRelg$
___
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

Re: [Wien] Intel compilers

2021-07-16 Thread Laurence Marks 
Note: this is for the US, probably not for every country.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Fri, Jul 16, 2021, 20:24 Gavin Abo  wrote:

> The Intel compilers (e.g., C++ and Fortran) currently seem to be free for
> everyone with oneAPI without Priority Support from Intel as seen at:
>
>
> https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html
> 
>
> If you need the Priority Support from Intel, you have to buy that.
> Though, you could use the free 'Community Support' instead the 'Priority
> Support' as seen at:
>
> https://www.scivision.dev/intel-oneapi-fortran-install/
> 
>
> https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html
> 
>
> On 7/16/2021 5:28 PM, delamora wrote:
>
> Dear WIEN community;
> Are there free intel compilers for academic use?
>
> Thanks
>
> Pablo
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaZagUZBiQ$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYw8xRelg$
>
___
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

Re: [Wien] Intel compilers

2021-07-16 Thread Gavin Abo 
The Intel compilers (e.g., C++ and Fortran) currently seem to be free 
for everyone with oneAPI without Priority Support from Intel as seen at:



https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html

If you need the Priority Support from Intel, you have to buy that.  
Though, you could use the free 'Community Support' instead the 'Priority 
Support' as seen at:


https://www.scivision.dev/intel-oneapi-fortran-install/
https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html

On 7/16/2021 5:28 PM, delamora wrote:

Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo
___
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

Re: [Wien] Intel compilers and MPI versions

2017-11-23 Thread 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 :

> 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 :
>
>> 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  en nombre de Luis
>> Ogando 
>> *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
>
>
___
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

Re: [Wien] Intel compilers and MPI versions

2017-11-22 Thread 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 >:


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 > en nombre de
Luis Ogando >
*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

Re: [Wien] Intel compilers and MPI versions

2017-11-22 Thread Luis Ogando 
   ¡ 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 :

> 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  en nombre de Luis
> Ogando 
> *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
>
>
___
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

Re: [Wien] Intel compilers and MPI versions

2017-11-22 Thread delamora 
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  en nombre de Luis Ogando 

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

Re: [Wien] Intel compilers and MPI

2016-10-31 Thread Luis Ogando 
Dear Prof Marks,

   Thank you very much for your help.
   All the best,
  Luis


2016-10-31 16:27 GMT-02:00 Laurence Marks :

> The intel ifort + mkl for k-point parallel.
> Scalapack for mpi (check if it is in the package you are looking at)
> Intel mpi is good, but openmpi and mvapich as also good. I currently
> prefer the intelmpi.
> The intel C compiler is not critical (gcc should be fine). If it comes
> with, use it. I would not purchase it just for Wien2k.
>
> On Mon, Oct 31, 2016 at 6:18 AM, Luis Ogando  wrote:
> > Dear Wien2k community,
> >
> >A quick question: to compile and run Wien2k, do I need only the Intel
> > Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do
> I
> > have to buy the licence for the complete "cluster edition" (
> > https://software.intel.com/en-us/intel-parallel-studio-xe  ) ?
> >All the best,
> >   Luis
> >
> >
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
> ___
> 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
>
___
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

Re: [Wien] Intel compilers and MPI

2016-10-31 Thread Laurence Marks 
The intel ifort + mkl for k-point parallel.
Scalapack for mpi (check if it is in the package you are looking at)
Intel mpi is good, but openmpi and mvapich as also good. I currently
prefer the intelmpi.
The intel C compiler is not critical (gcc should be fine). If it comes
with, use it. I would not purchase it just for Wien2k.

On Mon, Oct 31, 2016 at 6:18 AM, Luis Ogando  wrote:
> Dear Wien2k community,
>
>A quick question: to compile and run Wien2k, do I need only the Intel
> Fortran and C compilers with MKL (Composer Edition) plus Intel MPI or do I
> have to buy the licence for the complete "cluster edition" (
> https://software.intel.com/en-us/intel-parallel-studio-xe  ) ?
>All the best,
>   Luis
>
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
___
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