Hi Xiao Peng<br /><br /><div>If you asking about the update (eg, md output, vel, pos, or restart) then you have to take care about the PRINT section. >From what I'm seeing in your input, you set print for MD EACH but then you put 0 as the value something like this <br />---------------------------------------------------<br />&VELOCITIES<br /> &EACH<br /> MD 0 #Output frequency of velocities, 0 means never<br /> &END EACH<br /> &END VELOCITIES</div><div>-----------------------------------------------------</div><div><br /></div><div>I mean if you don't want to print the velocities then just disable it (e.g., with ! of #), but if you want to print it lets say each MD step then you just set something like this <br /></div><div><br /></div><div>------------------------------------------------------- <br /></div>&VELOCITIES ON<br /> FILENAME = velocity.xyz<br /> &EACH<br /> &END EACH<br /> &END VELOCITIES<br />------------------------------------------------------<br /><br />This also the same with the trajectory,, forces or restart, you can find the details here https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT.html<br /><br />one more thing, in you script file, please set the execution with -o out.out (or what ever output file you want to name) so you can check the properties of your system related to the calculation in that out.out file. I hope this help<br /><br />Best<br />MuS<br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 20, 2023 at 7:41:53 AM UTC+1 xiao peng 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;"><p style="margin:0in;font-size:12pt"><span style="font-family:"Microsoft YaHei"" lang="zh-CN">Dear </span><span style="font-family:Calibri" lang="en-US">All</span><span style="font-family:"Microsoft YaHei"" lang="zh-CN">,</span></p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt"> </p>
<p style="margin:0in;font-size:12pt"><span style="font-family:"Microsoft YaHei"" lang="zh-CN">I am writing to seek your expertise in a computational chemistry
problem that I have been encountering. I am using the cp2k.popt version of the
cp2k program and the Multiwfn software to generate an input file (cp2k.inp) for
a molecular dynamics (MD) simulation</span><span style="font-family:Calibri" lang="en-US">. </span><span style="font-family:"Microsoft YaHei"" lang="zh-CN">The
simulation is performed using the NPT_F ensemble and is run on a cluster with
64 cores using mpirun.</span></p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt"> </p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt">Unfortunately,
the MD simulation stops updating after approximately 5 steps, while the CPU
remains occupied. The cluster has dual AMD 7763 CPUs and 512 GB of memory,
which should be sufficient for the simulation. However, I have observed that
the simulation does not report any errors or warnings in the output file, and
the memory usage does not exceed 40 GB.</p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt"> </p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt">I have
also attempted to troubleshoot the issue by testing different settings such as
thermostats (Nose, CSVR), orbital transformation (OT) or diagonalization,
including DFTD3 dispersion correction, and trying different pseudopotentials
and basis sets, but these have not improved the simulation.</p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt"> </p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt">I am
unsure what the issue may be and would greatly appreciate any insight or advice
you could provide on how to resolve this problem. Thank you for your time and
consideration.</p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt"> </p><p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt"><br></p>
<p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt">Best
regards，</p><p style="margin:0in;font-family:"Microsoft YaHei";font-size:12pt">Peng Xiao</p></blockquote></div>
<p></p>
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