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<p>What case is it, that you run it on 32 cores ? How many atoms ??<br>
</p>
<p><br>
</p>
<p>Remember: more cores does not always mean faster, in fact it
could also mean crash or MUCH slower ....</p>
<p><br>
</p>
<p>Please read the parallelization section of the UG.</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 23.03.2022 um 09:31 schrieb venky
ch:<br>
</div>
<blockquote type="cite"
cite="mid:CAKtbDjOTRScghTi=QXUvN+_LyiQqiteN2EontiBMX5qC625-Qg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear Wien2k users,<br>
<div><br>
</div>
<div>I have successfully installed the wien2k.21 version in the
HPC cluster. However, while running a test calculation, I am
getting the following error so that the lapw0_mpi crashed. </div>
<div><br>
</div>
<div>=========</div>
<div><br>
</div>
<div>/home/proj/21/phyvech/.bashrc: line 43: ulimit: stack size:
cannot modify limit: Operation not permitted<br>
/home/proj/21/phyvech/.bashrc: line 43: ulimit: stack size:
cannot modify limit: Operation not permitted<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
setrlimit(): WARNING: Cannot raise stack limit, continuing:
Invalid argument<br>
Abort(744562703) on node 1 (rank 1 in comm 0): Fatal error in
PMPI_Bcast: Other MPI error, error stack:<br>
PMPI_Bcast(432).........................:
MPI_Bcast(buf=0x7ffd8f8d359c, count=1, MPI_INTEGER, root=0,
comm=MPI_COMM_WORLD) failed<br>
PMPI_Bcast(418).........................:<br>
MPIDI_Bcast_intra_composition_gamma(391):<br>
MPIDI_NM_mpi_bcast(153).................:<br>
MPIR_Bcast_intra_tree(219)..............: Failure during
collective<br>
MPIR_Bcast_intra_tree(211)..............:<br>
MPIR_Bcast_intra_tree_generic(176)......: Failure during
collective<br>
[1] Exit 15 mpirun -np 32
-machinefile .machine0 <b>/home/proj/21/phyvech/soft/win2k2/lapw0_mpi
lapw0.def >> .time00</b><br>
cat: No match.<br>
grep: *scf1*: No such file or directory<br>
grep: lapw2*.error: No such file or directory<br>
</div>
<div><br>
</div>
<div>=========</div>
<div><br>
</div>
<div>the .machines file is </div>
<div><br>
</div>
<div>======= for 102 reduced k-points =========</div>
<div><br>
</div>
<div>#<br>
lapw0:node16:16 node22:16<br>
51:node16:16<br>
51:node22:16<br>
granularity:1<br>
extrafine:1<br>
</div>
<div><br>
</div>
<div>========</div>
<div><br>
</div>
<div>"export OMP_NUM_THREADS=1" has been used in the job
submission script. </div>
<div><br>
</div>
<div>"run_lapw -p -NI -i 400 -ec 0.00001 -cc 0.0001" has been
used to start the parallel calculations in available nodes.<br>
</div>
<div><br>
</div>
<div>Can someone please explain to me where I am going wrong
here. Thanks in advance. </div>
<div><br>
</div>
<div>Regards,</div>
<div>Venkatesh</div>
<div>Physics department</div>
<div>IISc Bangalore, INDIA</div>
<div><br>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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