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<p>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.</p>
<p><br>
</p>
<p>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:</p>
<p><br>
</p>
<p><i>Are all of the oneAPI Toolkits available for free?</i><i><br>
</i><i><br>
</i><i>Yes, all of the oneAPI Toolkits are available for free
download and use for commercial and non-commercial purposes.</i><br>
</p>
<p><br>
</p>
<p>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.</p>
<p><br>
</p>
<p>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.</p>
<p><br>
</p>
<p>If I recall correctly, another user benchmarked gfortran and
ifort getting similar speed results for the two. You can read
more about at [6].<br>
</p>
<p><br>
</p>
<p>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:<br>
</p>
<p><i><br>
</i></p>
<p><i>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</i><br>
</p>
<p><br>
</p>
<p>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.<br>
</p>
<p><br>
</p>
<p>[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/benchmark/">http://susi.theochem.tuwien.ac.at/reg_user/benchmark/</a></p>
<p>[2]
<a class="moz-txt-link-freetext" href="https://software.intel.com/content/www/us/en/develop/articles/oneapi-commercial-faq.html">https://software.intel.com/content/www/us/en/develop/articles/oneapi-commercial-faq.html</a></p>
<p>[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17542.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17542.html</a></p>
<p>[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html</a><br>
</p>
<p>[5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19081.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19081.html</a></p>
<p>[6]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16159.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16159.html</a></p>
<p>[7] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Intel_C%2B%2B_Compiler">https://en.wikipedia.org/wiki/Intel_C%2B%2B_Compiler</a></p>
<p>[8]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20424.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20424.html</a></p>
<p>[9] <a class="moz-txt-link-freetext" href="https://developer.amd.com/amd-aocl/">https://developer.amd.com/amd-aocl/</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 7/17/2021 1:17 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB53119177339A1F7AE14A932CCB109@SN6PR06MB5311.namprd06.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
I use intel compilers because they are faster than gfortran. Is
this what you see or you find then to be with same speed?</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Saludos</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Pablo<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>De:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> en nombre de
Gavin Abo <a class="moz-txt-link-rfc2396E" href="mailto:gabo13279@gmail.com"><gabo13279@gmail.com></a><br>
<b>Enviado:</b> viernes, 16 de julio de 2021 09:06 p. m.<br>
<b>Para:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Asunto:</b> Re: [Wien] Intel compilers</font>
<div> </div>
</div>
<div>
<p style="margin-top: 0px; margin-bottom: 0px;">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).<br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;">[1] <a
class="x_moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html"
moz-do-not-send="true">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html</a></p>
<p style="margin-top: 0px; margin-bottom: 0px;">[2] <a
class="x_moz-txt-link-freetext"
href="https://www.scivision.dev/intel-oneapi-fortran-install/"
moz-do-not-send="true">
https://www.scivision.dev/intel-oneapi-fortran-install/</a><br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<div class="x_moz-cite-prefix">On 7/16/2021 8:00 PM, delamora
wrote:<br>
</div>
<blockquote type="cite">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Thank you Gavin Abo and Laurence Marks.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
It seems that I can download it from Mexico.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Now; I want it for the WIEN2k, so what package I download;</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Base Kit or All Kit ?<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
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?</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
I ask because before the oneAPI there was the Parallel
Studio that took a lot of memory in the computer.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Saludos</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Pablo<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font
style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>De:</b> Wien
<a class="x_moz-txt-link-rfc2396E"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">
<wien-bounces@zeus.theochem.tuwien.ac.at></a> en
nombre de Laurence Marks <a
class="x_moz-txt-link-rfc2396E"
href="mailto:laurence.marks@gmail.com"
moz-do-not-send="true">
<laurence.marks@gmail.com></a><br>
<b>Enviado:</b> viernes, 16 de julio de 2021 08:28 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users <a
class="x_moz-txt-link-rfc2396E"
href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">
<wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Asunto:</b> Re: [Wien] Intel compilers</font>
<div> </div>
</div>
<div>
<div dir="auto">Note: this is for the US, probably not for
every country.<br>
<br>
<div>---<br>
Prof Laurence Marks<br>
"Research is to see what everyone else has seen, and to
think what nobody else has thought", Albert
Szent-Györgyi<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a></div>
</div>
<br>
<div class="x_x_gmail_quote">
<div dir="ltr" class="x_x_gmail_attr">On Fri, Jul 16,
2021, 20:24 Gavin Abo <<a
href="mailto:gabo13279@gmail.com"
moz-do-not-send="true">gabo13279@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="x_x_gmail_quote" style="margin:0 0 0
.8ex; border-left:1px #ccc solid; padding-left:1ex">
<div>
<p style="margin-top: 0px; margin-bottom: 0px;">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:<br>
</p>
<div><br>
</div>
<div><a
href="https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYNBroi3Q$"
target="_blank" rel="noreferrer"
moz-do-not-send="true">https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html</a></div>
<div><br>
</div>
<div>If you need the Priority Support from Intel, you
have to buy that. Though, you could use the free
'Community Support' instead of the 'Priority
Support' as seen at:<br>
</div>
<div><br>
</div>
<div><a
href="https://urldefense.com/v3/__https://www.scivision.dev/intel-oneapi-fortran-install/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaY3yW43-g$"
target="_blank" rel="noreferrer"
moz-do-not-send="true">https://www.scivision.dev/intel-oneapi-fortran-install/</a></div>
<div><a
href="https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$"
target="_blank" rel="noreferrer"
moz-do-not-send="true">https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html</a><br>
</div>
<div><br>
</div>
<div>On 7/16/2021 5:28 PM, delamora wrote:<br>
</div>
<blockquote type="cite">
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Dear WIEN community;</div>
<div dir="ltr">Are there free intel compilers for
academic use?<br>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Thanks</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Pablo<br>
</div>
</div>
</blockquote>
</div>
</blockquote>
</div>
</div>
</blockquote>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:SN6PR06MB53119177339A1F7AE14A932CCB109@SN6PR06MB5311.namprd06.prod.outlook.com"></blockquote>
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