<div id="yiv6239954021"><div><div id="yiv6239954021ymail_android_signature"><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Dear Pietro,</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Thank you for your prompt response.</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">After trying the patch, the issue improved slightly, but the following state occurred.</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">We are calculating with “num_of_images = 5”, where the fixed-end images are 1 and 5, and the intermediate images are 2, 3, and 4.</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Before applying the patch, the line I mentioned earlier, “OH BOY ...”, appeared during the calculation of the first image (image1).</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">After applying the patch, the calculations for image1 and image5 completed successfully.</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">However, the same line appeared during the subsequent calculation of image3.</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">The calculation for image2 seems to be proceeding without issues, but the process appears to be stuck, likely waiting for image3 to finish.</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">For running the calculations, we use a command like:</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">`mpirun -np 48 -ni 3 -inp xxxxx.in > xxxxx.out`</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Are there any command-line options we should be cautious about?</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Additionally, whether CI_scheme is set to “auto” or “no-CI” seems to affect when the “OH BOY” line appears.</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">We would appreciate your advice.</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Best regards,</span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br></span></p><p style=""><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Masahito YOSHINO</span></p><div><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br clear="none"></span></div></div> <br clear="none"> <div id="yiv6239954021yqt79194" class="yiv6239954021yqt4237039148"><blockquote style="margin:0 0 20px 0;"> <div style="font-family:Roboto, sans-serif;color:#6D00F6;"> <div>On 月, 9月 1, 2025 at 19:04, Pietro Davide Delugas</div><div><pdelugas@sissa.it> wrote:</div> </div> <div style="padding:10px 0 0 20px;margin:10px 0 0 0;border-left:1px solid #6D00F6;"> <div id="yiv6239954021"><style type="text/css">#yiv6239954021 P {margin-top:0;margin-bottom:0;}</style><div dir="ltr">
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Hello </div>
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It's a problem with the variable nproc, which represents the total number of processes, whereas you need to consider the processes in the band group for each image.</div>
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Could you apply this patch and retry?<br clear="none">
<span style="display:inline-block;" class="yiv6239954021_Entity yiv6239954021_EType_OWALink yiv6239954021_EId_OWALink yiv6239954021_EReadonly_1"><span><a shape="rect" id="yiv6239954021OLK_Beautified_22b367d7-6dfa-8193-6ba1-ff0be2262fbd" style="padding:0px 1px;border-radius:2px;background-color:rgb(243, 242, 241);" href="https://sissa-my.sharepoint.com/:u:/g/personal/pdelugas_sissa_it/ETBSXJAjhl1NnK66wxNvRdEB_4EOMzeaiXt6TcmHG627FA" class="yiv6239954021OWAAutoLink yiv6239954021eScj0 yiv6239954021none" target="_blank" rel="noreferrer noopener"><img id="yiv6239954021ymail_ctr_id_-978919-7" alt="" style="width:16px;min-height:16px;vertical-align:middle;padding:1px 2px 2px 0px;" src="https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png" class="yiv6239954021suRDx">tentative_patch.diff</a></span></span> </div>
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For applying the patch:</div>
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cd PW/src/ </div>
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patch < tentative_patch_diff </div>
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It has to be executed in the PW/src directory of your QE installation. </div>
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Let us know if it works </div>
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Thank you, and best regards </div>
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Pietro </div>
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<b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Masahito YOSHINO via users <users@lists.quantum-espresso.org><br clear="none">
<b>Sent:</b> Monday, September 1, 2025 05:49<br clear="none">
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br clear="none">
<b>Subject:</b> [QE-users] NEB under lelfield</div>
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<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Dear all,</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">I am using QE version 7.3.1 on an Ubuntu 22.04 environment. I am also using Intel oneAPI for the compiler, MPI, etc.</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">I am performing neb.x calculations under a homogeneous finite electric field based on the modern theory of polarization (lelfield = .true.).</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">When calculating images one at a time using commands like “mpirun -np 16 -inp xxxxx.in > xxxxx.out”, the calculation proceeds without issues. However, when calculating images simultaneously
using commands like “mpirun -np 48 -ni 3 -inp xxxxx.in > xxxxx.out”, the following problem occurs.</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Below is an excerpt from PW.out in image1 ,</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br clear="none">
</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">.....</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> End of self-consistent calculation</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> k = 0.0000 0.0000 0.0000 ( 13805 PWs) bands (ev):</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> -46.0910 -46.0650 -45.9979 -45.9869 -45.9276 -45.9010 -45.8950 -45.8401</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> -22.7314 -22.6129 -22.6032 -22.5686 -22.5587 -22.5497 -22.5272 -22.5158</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">.....</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> 8.8268 8.9163 8.9827 9.3431 9.4554 9.4892 9.5100 9.5884</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> highest occupied level (ev): 9.5884</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">! total energy = -2303.12093350 Ry</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> estimated scf accuracy < 0.00000735 Ry</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> The total energy is the sum of the following terms:</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> one-electron contribution = -624.09930643 Ry</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> hartree contribution = 489.01939044 Ry</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> xc contribution = -463.47927866 Ry</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> ewald contribution = -1696.38943348 Ry</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> convergence has been achieved in 11 iterations</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> Writing all to output data dir xxxxx/xxx_1/xxx.save/ :</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> XML data file, charge density, pseudopotentials, collected wavefunctions</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> negative rho (up, down): 5.389E-01 0.000E+00</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> OH BOY -2086101920</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> OH BOY -1107549545</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> OH BOY 189234244</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> OH BOY -1106211815</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> OH BOY -1813111808</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"> OH BOY -1114285954</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">.....</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br clear="none">
</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Reviewing the source code, it appears there may be issues with the values in `aux_rcv_ind(ig,iproc)` or `aux_g_mpi_ind(ig,mpime+1)` within `forces_bp_efield.f90`, but I couldn't understand
it further.</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;"><br clear="none">
</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">I would appreciate your advice on this issue.</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">Masahito YOSHINO</span></p>
<p><span style="font-family:Arial, sans-serif;font-size:13.3333px;">JAPAN</span></p></div>
</div></div> </div> </blockquote></div></div></div>