<span class="Apple-style-span" style="font-size: 13px; "><div><span class="Apple-style-span" style="font-family: fixed-width, monospace; ">Dear All,</span></div><div style="border-collapse: collapse; font-family: arial, sans-serif; ">
<span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; "><span style="font-family: fixed-width, monospace; border-collapse: separate; "><br></span></span></div><div style="border-collapse: collapse; font-family: arial, sans-serif; ">
<span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; "><span style="font-family: fixed-width, monospace; border-collapse: separate; ">I have a problem with finishing of cp2k jobs. Jobs have frozen after the last section relevant to calculation and before the section "MULTIGRID INFO" at the end of the output file:</span></span></div>
<div style="border-collapse: collapse; font-family: arial, sans-serif; "><span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; "><span style="font-family: fixed-width, monospace; border-collapse: separate; "><br>
</span></span></div><div style="border-collapse: collapse; font-family: arial, sans-serif; "><font face="arial, sans-serif"><div class="im" style="color: rgb(80, 0, 80); "><div style="border-collapse: collapse; ">-------------------------------------------------------------------------------</div>
<div style="border-collapse: collapse; "> ---- MULTIGRID INFO ----</div><div style="border-collapse: collapse; "> -------------------------------------------------------------------------------</div>
<div style="border-collapse: collapse; "> count for grid 1: 186800 cutoff [a.u.] 150.00</div><div style="border-collapse: collapse; "> count for grid 2: 24992 cutoff [a.u.] 37.50</div>
<div style="border-collapse: collapse; "> count for grid 3: 9908 cutoff [a.u.] 9.38</div><div style="border-collapse: collapse; "> count for grid 4: 952 cutoff [a.u.] 2.34</div>
<div style="border-collapse: collapse; "> total gridlevel count : 222652</div></div><div><div style="border-collapse: collapse; ">-------------------------------------------------------------------------------</div>
<div><div><span style="border-collapse: collapse; "> - MESSAGE PASSING PERFORMANCE -</span></div><div><span style="border-collapse: collapse; "> -------------------------------------------------------------------------------</span></div>
<div><span style="border-collapse: collapse; "><br></span></div><div><span style="border-collapse: collapse; "> ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]</span></div><div><span style="border-collapse: collapse; "> MP_Group 6 0.000</span></div>
<div><span style="border-collapse: collapse; "> MP_Bcast 3696 0.133 371057. 10342.59</span></div><div><span style="border-collapse: collapse; "> MP_Allreduce 6465 11.179 38542. 22.29</span></div>
</div></div><div><span style="border-collapse: collapse; ">.......</span></div><div><span style="border-collapse: collapse; ">......</span></div><div><span style="border-collapse: collapse; ">......</span></div><div><span style="border-collapse: collapse; "><br>
</span></div><div><span style="border-collapse: collapse; "><br></span></div></font></div><div style="border-collapse: collapse; font-family: arial, sans-serif; "><span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; ">I found that the last subroutine </span><span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; ">called </span><span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; ">in these jobs is pw_pool_give_back_pw. </span><span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; ">The i</span><span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; ">nput file is also attached.</span></div>
<div style="border-collapse: collapse; font-family: arial, sans-serif; "><span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; "><br></span></div><div style="border-collapse: collapse; font-family: arial, sans-serif; ">
<span style="border-collapse: collapse; font-family: arial, sans-serif; font-size: 13px; "><span class="Apple-style-span" style="border-collapse: separate; ">It seems that freezing of jobs depends on number of cores somehow. Jobs on 1x8 have completed correctly and jobs on 1x4 and 2x8 have frozen.</span></span></div>
<div style="border-collapse: collapse; font-family: arial, sans-serif; "><span style="font-family: fixed-width, monospace; font-size: 13px; "><span style="border-collapse: collapse; font-family: arial, sans-serif; "><br></span></span></div>
<div style="border-collapse: collapse; font-family: arial, sans-serif; "><font face="arial, sans-serif"><span style="border-collapse: collapse; "><span style="font-family: fixed-width, monospace; font-size: 13px; border-collapse: separate; ">Have you any suggestions what </span></span></font><span style="font-family: fixed-width, monospace; font-size: 13px; ">the problem </span><span style="font-family: fixed-width, monospace; font-size: 13px; ">could be? </span></div>
<div style="border-collapse: collapse; font-family: arial, sans-serif; "><font face="arial, sans-serif"><span style="border-collapse: collapse; "><span style="font-family: fixed-width, monospace; font-size: 13px; border-collapse: separate; "><br>
</span></span></font></div><div style="border-collapse: collapse; font-family: arial, sans-serif; "><font face="arial, sans-serif"><span style="border-collapse: collapse; "><span style="font-family: fixed-width, monospace; font-size: 13px; border-collapse: separate; "><span style="font-family: arial, sans-serif; "><p>
<font face="Courier, Monospaced" style="font-family: fixed-width, monospace; font-size: 13px; ">For any case:</font></p><p><font face="Courier, Monospaced" style="font-family: fixed-width, monospace; font-size: 13px; ">CP2K version 2.2.262 <br>
the lib is MKL-Scalapack <br>the system is cluster of XEON nodes (8cores/node) with Infiniband switch <br>the compiler is Intel's <br></font></p><p><font face="Courier, Monospaced" style="font-family: fixed-width, monospace; font-size: 13px; "><br>
</font></p><p><font face="Courier, Monospaced" style="font-family: fixed-width, monospace; font-size: 13px; ">Thank you in advance.</font></p><p><font face="Courier, Monospaced" style="font-family: fixed-width, monospace; font-size: 13px; "></font><span style="font-family: fixed-width, monospace; ">Best regards, Maria.</span></p>
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