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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">Dear Carlo,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">I have some similar experience with qe-5.4.0 compiled with Intel_11.1. When I use the command: "mpirun --hostfile myhosts -np 16 pw.x -nk 2 -inp file.in", it successfully converges, but running the same input with "mpirun --hostfile myhosts -np 32 pw.x -nk 4 -inp file.in" fails to converge. I have 32 k points that is consistent with both commands.</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">Bests,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: none 0% 0% / auto repeat scroll padding-box border-box rgba(0, 0, 0, 0);">Mahmoud </div>
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<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">-----Original Message-----<br />
From: Carlo Nervi <carlo.nervi@unito.it><br />
To: PWSCF Forum <pw_forum@pwscf.org><br />
Date: Fri, 17 Mar 2017 20:52:43 +0100<br />
Subject: [Pw_forum] Compiling QE 6.1 with Intel<br />
<div dir="ltr">Dear QE community,
<div>a colleague of mine is using Intel compiler and libraries to compile QE 6.1.</div>
<div>We used</div>
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<div><span style="font-size:12.8px">compilers_and_libraries_2017.</span><wbr style="font-size:12.8px" /><span style="font-size:12.8px">1.132</span></div>
<div><span style="font-size:12.8px">and</span></div>
<div><span style="font-size:12.8px">parallel_studio_xe_2017.1.043</span></div>
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<div>I got apparently normal results using "mpirun -np 21", but very different results using "mpirun -np 21 -nk 7", and relevant longer time of calculations.</div>
<div>I suspect there is something wrong with libraries or mpi.</div>
<div>Before to dig more deep in the debugging, do anybody is aware of any inconsistencies/anomalies using the mentioned compiler/libraries?</div>
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<div>We are using also docker...</div>
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<div>Thank you,</div>
<div>Carlo</div>
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Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a>
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