<div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">Dear WIEN2k developers and users,</div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large"><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">I'm running WIEN2k 24.1 on a SLURM cluster. In the case here, only k-parallel is used (no omp or mpi). I typically divided klist into 64 groups onto 64 cores for this set of calculations. Hyperthreading is turned off. </div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large"><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">I encountered this error from time to time. Sometimes all SCF cycles just finish successfully, but there is maybe a 20-40% chance that the SCF stops at sumpara at one cycle after lapw2. Restarting the SCF may just work fine until convergence or encounter this problem again at one cycle. Sometimes the error just doesn't pop up. The error comes from file case.scf2up/dn_XX not found. XX being between, for example 1 and 64, if 64 k-point parallel procedures. </div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large"><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large">One example of such error in slurm standard output is:</div><div class="gmail_default" style="font-family:times new roman,serif;font-size:large"><br></div><div class="gmail_default" style="">
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4">forrtl: No such file or directory</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">forrtl: severe (29): file not found, unit 21, file /scratch/yz155/UUD_U6p25eV/UUD_U6p25eV.scf2dn_62</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">Image<span class="gmail-Apple-converted-space"> </span>PC<span class="gmail-Apple-converted-space"> </span>Routine<span class="gmail-Apple-converted-space"> </span>Line<span class="gmail-Apple-converted-space"> </span>Source</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">sumpara<span class="gmail-Apple-converted-space"> </span>000000000042876C<span class="gmail-Apple-converted-space"> </span>Unknown <span class="gmail-Apple-converted-space"> </span>Unknown<span class="gmail-Apple-converted-space"> </span>Unknown</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">sumpara<span class="gmail-Apple-converted-space"> </span>000000000041303A<span class="gmail-Apple-converted-space"> </span>scfsum_ <span class="gmail-Apple-converted-space"> </span>128<span class="gmail-Apple-converted-space"> </span>scfsum.f</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">sumpara<span class="gmail-Apple-converted-space"> </span>0000000000410F92<span class="gmail-Apple-converted-space"> </span>MAIN__<span class="gmail-Apple-converted-space"> </span>242<span class="gmail-Apple-converted-space"> </span>sumpara.F</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">sumpara<span class="gmail-Apple-converted-space"> </span>000000000040434D<span class="gmail-Apple-converted-space"> </span>Unknown <span class="gmail-Apple-converted-space"> </span>Unknown<span class="gmail-Apple-converted-space"> </span>Unknown</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">libc.so.6<span class="gmail-Apple-converted-space"> </span>000014D975829590<span class="gmail-Apple-converted-space"> </span>Unknown <span class="gmail-Apple-converted-space"> </span>Unknown<span class="gmail-Apple-converted-space"> </span>Unknown</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">libc.so.6<span class="gmail-Apple-converted-space"> </span>000014D975829640<span class="gmail-Apple-converted-space"> </span>__libc_start_main <span class="gmail-Apple-converted-space"> </span>Unknown<span class="gmail-Apple-converted-space"> </span>Unknown</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">sumpara<span class="gmail-Apple-converted-space"> </span>0000000000404265<span class="gmail-Apple-converted-space"> </span>Unknown <span class="gmail-Apple-converted-space"> </span>Unknown<span class="gmail-Apple-converted-space"> </span>Unknown</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">cp: cannot stat '.in.tmp': No such file or directory</font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" size="4">grep: No match.</font></p>
<p class="gmail-p2" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal;min-height:15px"><font face="times new roman, serif" size="4"><br></font></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4">> <span class="gmail-Apple-converted-space" style=""> </span>stop error</font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4"><br></font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4">The missing scf2 file sometimes comes from scf2up or sometimes from scf2dn. The "62" seems random among k-parallel numbers.</font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4"><br></font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4">I noticed a previous thread in 2016 when Maciej Polak asked about "Problem with k-parallel", but I guess much has been updated since then. </font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4"><br></font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4">Does it still come from slow I/O? I already run it in /scratch on the cluster which has the fastest I/O. What are some insights and suggestions? Thank you very much in advance.</font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4"><br></font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4">Best regards</font></p><p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;font-size-adjust:none;font-kerning:auto;font-feature-settings:normal;font-stretch:normal;line-height:normal"><font face="times new roman, serif" style="" size="4">Yichen</font></p></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="times new roman, serif" size="4">Yichen Zhang</font><div><font face="times new roman, serif" size="4">Department of Physics and Astronomy</font></div><div><font face="times new roman, serif" size="4">Rice University</font></div><div><font face="times new roman, serif" size="4">6100 Main St., Houston, TX 77005-1892</font></div><div><font face="times new roman, serif" size="4">Email: <a href="mailto:zycforphysics@gmail.com" target="_blank">zycforphysics@gmail.com</a></font></div></div></div></div>