<div>You could try switching off the reference code:</div><div>https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#CP2K_INPUT.ATOM.METHOD.XC.VDW_POTENTIAL.PAIR_POTENTIAL.D4_REFERENCE_CODE</div><div><br /></div><div>D4_REFERENCE_CODE .FALSE.</div><div><br /></div><div>but I am not certain, if it will improve. </div><div><br /></div><div>At the the end of the output there is timing information, e.g.:</div><div>------------------------------------------------------------------------------- <br /> - - <br /> - T I M I N G - <br /> - - <br /> ------------------------------------------------------------------------------- <br /> SUBROUTINE CALLS ASD SELF TIME TOTAL TIME <br /> MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM <br /> CP2K 1 1.0 0.005 0.005 1.673 1.673 <br /> qs_energies 25 2.0 0.001 0.001 1.659 1.659 <br /> scf_env_do_scf 25 3.0 0.000 0.000 1.384 1.384 <br /> scf_env_do_scf_inner_loop 377 4.1 0.027 0.027 1.382 1.382 <br /> qs_scf_new_mos 377 5.1 0.003 0.003 1.266 1.266 <br />...</div><div><br /></div><div><br /></div><div>Can you provide this.</div><div><br /></div><div>It can be adjusted via:</div><div><span style="color: rgb(63, 67, 80); font-family: "Open Sans", sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: left; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: pre-wrap; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline; float: none;">&GLOBAL
&TIMINGS
THRESHOLD 0.1
&END TIMINGS
&END GLOBAL</span></div><div><span style="color: rgb(63, 67, 80); font-family: "Open Sans", sans-serif; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: left; text-indent: 0px; text-transform: none; word-spacing: 0px; white-space: pre-wrap; background-color: rgb(255, 255, 255); text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline; float: none;"><br /></span></div><div>https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL/TIMINGS.html</div><div><br /></div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, August 13, 2025 at 9:44:39 AM UTC+2 Que Zhu wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">CPK7 is so old.Why not try the latest version?<div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Somayeh Ahmadkhani <<a href data-email-masked rel="nofollow">so.ahm...@gmail.com</a>> 于2025年8月12日周二 15:23写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>Dear CP2K developers and users,</p>
<p>I am running CP2K for a water system containing approximately 2,600 molecules.<br>
With CP2K version 7, I was able to save around 50 steps in a 12-hour run. However, after switching to a newer version, I now obtain data for only 2 steps in the same 12-hour period. Furthermore, when using the DFT-D4 correction, I can only obtain 1 step per 12 hours.</p>
<p>Could you please help me understand and resolve this performance issue?<br>
I have attached my SBATCH script and input file for more details, in case they are useful.</p>
<p>Thank you in advance for your support.</p>
<p>Best regards,</p>my SBATCH script is as follows<br><br>
<p>#!/bin/bash</p>
<p>#SBATCH --job-name=cp2k</p><p>#SBATCH --ntasks=64</p>
<p>#SBATCH --mem=300G</p>
<p>#SBATCH --nodes=4</p>
<p>#SBATCH --time=12:00:00</p>
<p>#SBATCH --error=cp2k_job.err</p>
<p>module load intel/</p>
<p>module load impi/2021.14</p>
<p>module load cp2k/2025.1</p>
<p>export <b>OMP_NUM_THREADS</b>=1</p>
<p>ulimit -s unlimited</p>
<p>mpirun cp2k.psmp -i PBE_water.inp -o out_put.out</p>
<p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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