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<p>Hi there all,</p>
<p>We're using Quantum Espresso 7.1 with Intel compiler 2022.3 on
HPC system.</p>
<p>When we call pw.x like below, we're getting an error:</p>
<p><i>mpirun pw.x -i < scf_step1.in</i></p>
<p>...<br>
</p>
<p><i>Atomic wfc used for Hubbard projectors are NOT orthogonalized</i><i><br>
</i><i><br>
</i><i>pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned
long) (size) >= (unsigned long) (nb)' failed.</i><i><br>
</i><i>pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned
long) (size) >= (unsigned long) (nb)' failed.</i><i><br>
</i><i>pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned
long) (size) >= (unsigned long) (nb)' failed.</i><i><br>
</i><i>pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned
long) (size) >= (unsigned long) (nb)' failed.</i><i><br>
</i><i>pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned
long) (size) >= (unsigned long) (nb)' failed.</i><i><br>
</i><i>pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned
long) (size) >= (unsigned long) (nb)' failed.</i><i><br>
</i><i>pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned
long) (size) >= (unsigned long) (nb)' failed.</i><i><br>
</i><i>munmap_chunk(): invalid pointer</i><i><br>
</i><i>pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned
long) (size) >= (unsigned long) (nb)' failed.</i><i><br>
</i><i>free(): invalid pointer</i><i><br>
</i><i>free(): invalid size</i><i><br>
</i><i>munmap_chunk(): invalid pointer</i><i><br>
</i><i>forrtl: severe (174): SIGSEGV, segmentation fault occurred</i></p>
<p>...</p>
<p>scf_step1.in file is below:</p>
<p>...</p>
<p><i>&CONTROL</i><i><br>
</i><i> calculation = 'scf'</i><i><br>
</i><i> title = cri3</i><i><br>
</i><i> prefix = cri3</i><i><br>
</i><i> verbosity = high</i><i><br>
</i><i> tprnfor = false</i><i><br>
</i><i> tstress = false</i><i><br>
</i><i> !wf_collect=.true.,</i><i><br>
</i><i> nstep = 100</i><i><br>
</i><i> outdir = '.'</i><i><br>
</i><i> pseudo_dir = '.'</i><i><br>
</i><i>/</i><i><br>
</i><i>&SYSTEM</i><i><br>
</i><i> ibrav = 0</i><i><br>
</i><i> celldm(1) = 13.2422737624</i><i><br>
</i><i> nat = 8</i><i><br>
</i><i> ntyp = 2</i><i><br>
</i><i> ecutwfc = 40</i><i><br>
</i><i> ecutrho = 480</i><i><br>
</i><i> occupations = smearing</i><i><br>
</i><i> smearing = cold</i><i><br>
</i><i> degauss = 1.0D-1</i><i><br>
</i><i> starting_magnetization(1) = 3.0</i><i><br>
</i><i> starting_magnetization(2) = 3.0</i><i><br>
</i><i> noncolin = true</i><i><br>
</i><i> !lspinorb = true</i><i><br>
</i><i> !force_symmorphic=.true.</i><i><br>
</i><i>/</i><i><br>
</i><i>&ELECTRONS</i><i><br>
</i><i> conv_thr = 1.0D-10</i><i><br>
</i><i> mixing_beta = 1.0D-1</i><i><br>
</i><i> diagonalization = david</i><i><br>
</i><i> electron_maxstep = 100</i><i><br>
</i><i>/</i><i><br>
</i><i>CELL_PARAMETERS (alat= 13.24227376)</i><i><br>
</i><i> 1.009850542 -0.000000028 0.000000000</i><i><br>
</i><i> -0.504925295 0.874557247 0.000000000</i><i><br>
</i><i> 0.000000000 0.000000000 3.053010270</i><i><br>
</i><i><br>
</i><i>ATOMIC_SPECIES</i><i><br>
</i><i> Cr 51.9961 Cr.upf</i><i><br>
</i><i> I 126.90447 I.upf</i><i><br>
</i><i><br>
</i><i>ATOMIC_POSITIONS (crystal)</i><i><br>
</i><i>Cr 0.3333373212 0.6666740955
0.5000037747</i><i><br>
</i><i>Cr 0.6666736698 0.3333478677
0.5000037830</i><i><br>
</i><i>I 0.6394274459 0.6394360520
0.4263871618</i><i><br>
</i><i>I 0.0000074173 0.3605885769
0.4263860947</i><i><br>
</i><i>I 0.3605789168 0.0000160499
0.4263887410</i><i><br>
</i><i>I 0.3605798499 0.3605872226
0.5736275567</i><i><br>
</i><i>I 0.6394379899 1.0000158469
0.5736249512</i><i><br>
</i><i>I 1.0000085003 0.6394365107
0.5736265856</i><i><br>
</i><i><br>
</i><i>K_POINTS AUTOMATIC</i><i><br>
</i><i> 12 12 1 0 0 0</i><i><br>
</i><i><br>
</i><i>HUBBARD atomic</i><i><br>
</i><i>U Cr-3d 1.5</i><br>
</p>
<p>...<br>
</p>
<pre class="moz-signature" cols="72">--
İyi çalışmalar,
Aziz Öğütlü
Eduline Bilişim Sanayi ve Ticaret Ltd. Şti. <a class="moz-txt-link-abbreviated" href="http://www.eduline.com.tr">www.eduline.com.tr</a>
Merkez Mah. Ayazma Cad. No:37 Papirus Plaza
Kat:6 Ofis No:118 Kağıthane - İstanbul - Türkiye 34406
Tel : +90 212 324 60 61 Cep: +90 541 350 40 72</pre>
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