<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-2022-jp">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
Dear Masahito </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
Thanks for letting me know. </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
The issue is not as simple as I had hoped. </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
I will do some more debugging and let you know. </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
Pietro </div>
<div id="appendonsend"></div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<hr style="display: inline-block; width: 98%;">
<div id="divRplyFwdMsg">
<div style="direction: ltr; font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<b>From:</b> Masahito YOSHINO <yoshino_m@aol.com><br>
<b>Sent:</b> Wednesday, September 3, 2025 10:44<br>
<b>To:</b> Pietro Davide Delugas <pdelugas@sissa.it>; users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] NEB under lelfield</div>
<div style="direction: ltr;"> </div>
</div>
<div id="x_yiv6239954021">
<div id="x_yiv6239954021ymail_android_signature">
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Dear Pietro,</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Thank you for your prompt response.</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">For running the calculations, we use a command like:</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><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="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">We would appreciate your advice.</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Best regards,</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Masahito YOSHINO</span></p>
<div style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</div>
</div>
<div><br>
</div>
<div id="x_yiv6239954021yqt79194">
<blockquote style="margin: 0px 0px 20px;">
<div style="font-family: Roboto, sans-serif; color: rgb(109, 0, 246);">On 月, 9月 1, 2025 at 19:04, Pietro Davide Delugas</div>
<div style="font-family: Roboto, sans-serif; color: rgb(109, 0, 246);"><pdelugas@sissa.it> wrote:</div>
<div style="margin: 10px 0px 0px; padding-top: 10px; padding-left: 20px; border-left: 1px solid rgb(109, 0, 246);">
<div id="x_yiv6239954021">
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Hello </div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
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>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Could you apply this patch and retry?<br>
<span style="background-color: rgb(243, 242, 241);"><a data-auth="NotApplicable" style="padding-right: 1px; padding-left: 1px; background-color: rgb(243, 242, 241); border-radius: 2px;" class="x_yiv6239954021OWAAutoLink x_yiv6239954021eScj0 x_yiv6239954021none" id="OWAae8e84a0-cb07-9653-f3bf-1dd4caa573c0" href="https://sissa-my.sharepoint.com/:u:/g/personal/pdelugas_sissa_it/ETBSXJAjhl1NnK66wxNvRdEB_4EOMzeaiXt6TcmHG627FA"><img width="16" style="width: 16px; min-height: 16px; padding-top: 1px; padding-right: 2px; padding-bottom: 2px;" id="x_yiv6239954021ymail_ctr_id_-978919-7" src="https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png">tentative_patch.diff</a></span> </div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
For applying the patch:</div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
cd PW/src/ </div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
patch < tentative_patch_diff </div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
It has to be executed in the PW/src directory of your QE installation. </div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Let us know if it works </div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Thank you, and best regards </div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Pietro </div>
<div id="x_yiv6239954021appendonsend"></div>
<div style="direction: ltr; font-family: Aptos, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<hr style="direction: ltr; display: inline-block; width: 98%;">
<div id="x_yiv6239954021yqt89335">
<div id="x_yiv6239954021divRplyFwdMsg">
<div style="direction: ltr; font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Masahito YOSHINO via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Monday, September 1, 2025 05:49<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] NEB under lelfield</div>
<div style="direction: ltr;"> </div>
</div>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Dear all,</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Below is an excerpt from PW.out in image1 ,</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">.....</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> End of self-consistent calculation</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">.....</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> highest occupied level (ev): 9.5884</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">! total energy = -2303.12093350 Ry</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> estimated scf accuracy < 0.00000735 Ry</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> The total energy is the sum of the following terms:</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> one-electron contribution = -624.09930643 Ry</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> hartree contribution = 489.01939044 Ry</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> xc contribution = -463.47927866 Ry</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> ewald contribution = -1696.38943348 Ry</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> convergence has been achieved in 11 iterations</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> XML data file, charge density, pseudopotentials, collected wavefunctions</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> negative rho (up, down): 5.389E-01 0.000E+00</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -2086101920</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -1107549545</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY 189234244</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -1106211815</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -1813111808</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -1114285954</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">.....</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><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 style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">I would appreciate your advice on this issue.</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Masahito YOSHINO</span></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">JAPAN</span></p>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</body>
</html>