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<p style="margin-top:0;margin-bottom:0">Thanks for your reply</p>
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<p style="margin-top:0;margin-bottom:0">The virtual machine we are using is VMmare esxi 6.0. Linux is installed in this VM and reconizes the 20 cores
<span style="mso-ansi-language:ES-MX" lang="ES-MX">Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, we have 98 GB of RAM, one thread per core, one socket per core, 20 sockets, and 2 NUMA nodes, 10 cores per node. This is what it reads from linux terminal.<br>
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<p style="margin-top:0;margin-bottom:0"><span style="mso-ansi-language:ES-MX" lang="ES-MX"><br>
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<p style="margin-top:0;margin-bottom:0"><span style="mso-ansi-language:ES-MX" lang="ES-MX">When a virtual machine is installed, the CPUs are assigned to this VM, as well as the RAM. There should be no problem with RAM sharing.<br>
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<p style="margin-top:0;margin-bottom:0">Regarding the variable OMP_THREAD, I was mistaken, I wanted to say OMP_NUM_THREADS; this variable is set to 1 during userconfig. After executing testpara, only two CPUs are recognized.
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<p style="margin-top:0;margin-bottom:0">I have checked the UG section 5.5 and that is why I tried those options.
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<p style="margin-top:0;margin-bottom:0">I am aware that TiC is a small system, but I used it just to check parallelization, later I will check timing in the different modes. As of now I want to make sure how to run the 20 cores in parallel.<br>
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<p style="margin-top:0;margin-bottom:0"><span>So, what is the correct way to configure Wien2k or the .machines file, so the 20 cores work? </span></p>
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<p style="margin-top:0;margin-bottom:0">Or is it that parallelization does not work in virtual machines? Has any one installed Wien2k in a virtual machine?</p>
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<p style="margin-top:0;margin-bottom:0">Regards<br>
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<div><font size="2">Dr. Israel Pérez</font>
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<p class="MsoNormal" style="text-align:justify"><font size="2">Institute of Engineering and Technology</font></p>
<p class="MsoNormal" style="text-align:justify"><font size="2">Department of Physics and Mathematics, </font></p>
<p class="MsoNormal" style="text-align:justify"><font size="2">Universidad Autónoma de Ciudad Juárez </font></p>
<p class="MsoNormal"><font size="2">Av. del Charro 450 Nte., Col. Partido Romero, </font></p>
<p class="MsoNormal"><font size="2">Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310</font></p>
<p class="MsoNormal"><font size="2">Tel: +52 (656) 688 4887</font></p>
<p class="MsoNormal"><font size="2"><br>
</font></p>
<p class="MsoNormal"><font size="2">National Council of Science and Technology</font></p>
<div>
<p class="MsoNormal" style="text-align:justify"><font size="2">Insurgentes Sur No. 1582, </font></p>
<p class="MsoNormal" style="text-align:justify"><font size="2">Col. Crédito Constructor, C.P. 03940</font></p>
<p class="MsoNormal" style="text-align:justify"><font size="2">Del. Benito Juárez, México D. F.</font></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sent:</b> Tuesday, August 20, 2019 12:05:08 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Installation of wienk</font>
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<p>What virtual machine (Virtual Box, VMware, etc. [1])? Seems to matter according to [2,3].</p>
<p><br>
</p>
<p>Since a virtual machine tends to be an operating system running on top of another operating system (OS), there will most likely be a performance loss to your calculations [4]. Perhaps the calculation will run slower [disk caching due to lack of random access
memory (RAM), CPU sharing between both OS) or structures that can be calculated could be limited by the loss of free RAM (two OS using RAM instead of just one OS + RAM used by virtual machine software].<br>
</p>
<p><br>
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<p>TiC case is fine for first learning mpi parallel but is known that it can be slower than just doing a serial calculation for it as it is too small a case (e.g., to few nonequivalent atomic positions) [5,6].</p>
<p><br>
</p>
<p>Your statement below "... <font color="#009900">calculations take longer than in series</font> ..." seems to confirm this.<br>
</p>
<p><br>
</p>
<p>"... <font color="#ff6600">one processor for the variable <font color="#993399">
OMP_THREAD</font> (instead of 20 cores)</font> ..." <- Don't confuse a thread and a core, they should be different [7,8,9]. For example, look at the specifications for an i7-8700K processor [10] which shows that Intel processor has # of cores as 6 and # of
threads as 12.<br>
</p>
<p><br>
</p>
<p>Is <font color="#993399">OMP_THREAD</font> a special variable particular to your system? If not, you might want to check your .bashrc (within the block created by userconfig_lapw) and the WIEN2k 19.1 UG (section "5.5.3 How to use WIEN2k as a parallel program"
on page 86) [11] as a different environmental variable might be needed.<br>
</p>
<p><br>
</p>
<p>username@computername:~$ grep THREAD ~/.bashrc<br>
export <font color="#993399">OMP_NUM_THREADS</font>=1<br>
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<p><br>
</p>
<p>[1] <a class="x_moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Virtual_machine#Full_virtualization">
https://en.wikipedia.org/wiki/Virtual_machine#Full_virtualization</a><br>
</p>
<p>[2] <a class="x_moz-txt-link-freetext" href="https://superuser.com/questions/1035010/what-is-the-performance-difference-of-a-virtual-machine-vs-the-physical-host">
https://superuser.com/questions/1035010/what-is-the-performance-difference-of-a-virtual-machine-vs-the-physical-host</a><br>
</p>
<p>[3] <a class="x_moz-txt-link-freetext" href="https://www.researchgate.net/post/Why_there_is_a_performance_variation_between_physical_machine_and_virtual_machine_with_same_number_of_cores_and_memory">
https://www.researchgate.net/post/Why_there_is_a_performance_variation_between_physical_machine_and_virtual_machine_with_same_number_of_cores_and_memory</a><br>
</p>
<p>[4] <a class="x_moz-txt-link-freetext" href="https://hetmanrecovery.com/recovery_news/how-to-speed-up-the-operation-of-a-virtual-machine.htm">
https://hetmanrecovery.com/recovery_news/how-to-speed-up-the-operation-of-a-virtual-machine.htm</a><br>
</p>
<p>[5] <a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05622.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05622.html</a></p>
<p>[6] <a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02976.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02976.html</a><br>
</p>
<p>[7] <a class="x_moz-txt-link-freetext" href="https://bitsum.com/tips-and-tweaks/what-is-the-difference-between-a-thread-and-a-core/">
https://bitsum.com/tips-and-tweaks/what-is-the-difference-between-a-thread-and-a-core/</a></p>
<p>[8] <a class="x_moz-txt-link-freetext" href="https://www.intel.com/content/www/us/en/architecture-and-technology/hyper-threading/hyper-threading-technology.html">
https://www.intel.com/content/www/us/en/architecture-and-technology/hyper-threading/hyper-threading-technology.html</a></p>
<p>[9] <a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08702.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08702.html</a><br>
</p>
<p>[10] <a class="x_moz-txt-link-freetext" href="https://ark.intel.com/content/www/us/en/ark/products/126684/intel-core-i7-8700k-processor-12m-cache-up-to-4-70-ghz.html">
https://ark.intel.com/content/www/us/en/ark/products/126684/intel-core-i7-8700k-processor-12m-cache-up-to-4-70-ghz.html</a></p>
<p>[11] <a class="x_moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 8/19/2019 10:00 PM, Israel Omar Perez Lopez wrote:<br>
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<p style="margin-top:0; margin-bottom:0">Dear mailing list</p>
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</p>
<p style="margin-top:0; margin-bottom:0">I have a virtual machine with 20 cores running in linux mint (linux recognizes that the computer has 20 cores divided in two nodes 10 each, however, there is only one physical node). How can I use Wien2k to do parallel
calculations in a virtual machine so the parallelization uses the 20 cores. As far as I know, wien2k 19.1 has three modes of parallelization: MPI, k-point and OMP (according to the UG only for computers with less than 8 cores). I have already installed intel
parallel studio 2019 and wien2k but when I do the userconfig the system only detects
<font color="#ff6600">one processor for the variable <font color="#993399">OMP_THREAD</font> (instead of 20 cores)</font>. Since it is only one machine, what is the best configuration in the .machines file to use the 20 cores? Based on the UG I have tried three
configurations for TiC in .machines: 1) localhost:20, 2) MPI parallelization implemented as: localhost, localhost, ....localhost 20 times, and 3) k-point implemented as:
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</p>
<p style="margin-top:0; margin-bottom:0">localhost</p>
<p style="margin-top:0; margin-bottom:0">localhost</p>
<p style="margin-top:0; margin-bottom:0">....</p>
<p style="margin-top:0; margin-bottom:0">20 times</p>
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</p>
<p style="margin-top:0; margin-bottom:0">For the first and second case, the computations do not stop, it does not even compute lapw0, so I have to cancel the job with cancel_lapw. For the third case the calculations are carried out, but it seems that the 20
cores do not work at the same time, they work one after another and at the end, the<font color="#009900"> calculations take longer than in series</font>. I checked this with testpara1.<br>
</p>
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</p>
<p style="margin-top:0; margin-bottom:0">I would be glad if you could give a helpful comment on how to use the 20 cores in this machine.</p>
<p style="margin-top:0; margin-bottom:0"><br>
Regards</p>
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<div><font size="2">Dr. Israel Pérez</font>
<div><font size="2"><br>
</font></div>
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<p class="x_MsoNormal" style="text-align:justify"><font size="2">Institute of Engineering and Technology</font></p>
<p class="x_MsoNormal" style="text-align:justify"><font size="2">Department of Physics and Mathematics, </font></p>
<p class="x_MsoNormal" style="text-align:justify"><font size="2">Universidad Autónoma de Ciudad Juárez </font></p>
<p class="x_MsoNormal"><font size="2">Av. del Charro 450 Nte., Col. Partido Romero, </font></p>
<p class="x_MsoNormal"><font size="2">Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310</font></p>
<p class="x_MsoNormal"><font size="2">Tel: +52 (656) 688 4887</font></p>
<p class="x_MsoNormal"><font size="2"><br>
</font></p>
<p class="x_MsoNormal"><font size="2">National Council of Science and Technology</font></p>
<div>
<p class="x_MsoNormal" style="text-align:justify"><font size="2">Insurgentes Sur No. 1582, </font></p>
<p class="x_MsoNormal" style="text-align:justify"><font size="2">Col. Crédito Constructor, C.P. 03940</font></p>
<p class="x_MsoNormal" style="text-align:justify"><font size="2">Del. Benito Juárez, México D. F.</font></p>
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