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<p class="MsoNormal">Hi Everyone,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks for your responses. A quick question regarding the parallelization settings. Prof. Mostofi, you mention that parallelization is supported across the FFT grid, but I wanted to know if I am enabling its use correctly. So far I am not
using any specific flags, as I would with pw.x. Am I correct in assuming that pw2wannier automatically adjust the settings appropriately with the number of cores available? For pw.x there is a -ntg flag to adjust FFW parallelization, yet pw2wannier does not
seem to accept this as input. Is there something I’m doing wrong? <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Daniel Marchand<o:p></o:p></p>
<p class="MsoNormal">Research Intern – Microsoft Station Q <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b>From:</b> H. Lee <hjunlee@gmail.com> <br>
<b>Sent:</b> Wednesday, November 18, 2020 9:18 AM<br>
<b>To:</b> Daniel Marchand <t-dmarchand@microsoft.com><br>
<b>Cc:</b> wannier@lists.quantum-espresso.org<br>
<b>Subject:</b> [EXTERNAL] Re: [Wannier] pw2wannier very slow on large system<o:p></o:p></p>
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<p class="MsoNormal">Dear Daniel:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Regarding this issue, you could try the following recent merge request:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><a href="https://nam06.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgitlab.com%2FQEF%2Fq-e%2F-%2Fmerge_requests%2F1176&data=04%7C01%7Ct-dmarchand%40microsoft.com%7Cdc85f2cb2dbd464e19e008d88bccd014%7C72f988bf86f141af91ab2d7cd011db47%7C1%7C1%7C637413059884299937%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=u%2BBXYM0qtGKHiPuC7A6nV5%2Bry5T030sV96q0IEampgQ%3D&reserved=0">https://gitlab.com/QEF/q-e/-/merge_requests/1176</a><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Sincerely,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hyungjun Lee<o:p></o:p></p>
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<p class="MsoNormal">UT Austin<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Mon, Nov 16, 2020 at 1:08 PM Daniel Marchand <<a href="mailto:t-dmarchand@microsoft.com">t-dmarchand@microsoft.com</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Hi Everyone,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">We’re having some trouble running pw2wannier on a very large system as it is running very slow. To give some comparison, we are able to finish the nscf calculation in ~4hours, while
pw2wannier has not finished the first MMN: iknum step even after ~8 hours of runtime. It seems like in theory pw2wannier should be parallelizable but we found poor performance beyond a single node.
<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Is there anything we can do to help speed up the process? Parallelization steps to try out or common pitfalls that we could avoid?<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Best,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Daniel
<o:p></o:p></p>
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<p class="MsoNormal">_______________________________________________<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><o:p></o:p></p>
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