<div dir="ltr"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span style="font-size:12.8px">input that can be run in a reasonable time and an exact description of compilation options (serial, parallel MPI, parallel MPI+OpenMP) and kind of execution (number of processors etc.)</span></blockquote><div><br></div><div>Good day Paolo,</div><div><br></div><div>Okay, so here are the input files for the tests I did on parallel MPI+OpenMP. Please let me know if you need anything else.</div><div><br></div><div><pre style="white-space:pre-wrap"><span class="gmail-im">Parallel version (MPI & OpenMP), running on 12 processor cores<br> Number of MPI processes: 4<br> Threads/MPI process: 3</span></pre></div><div><br></div><div><b><a href="http://scf.in">scf.in</a></b></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><pre style="box-sizing:border-box;font-family:Consolas,"Andale Mono WT","Andale Mono","Lucida Console","Lucida Sans Typewriter","DejaVu Sans Mono","Bitstream Vera Sans Mono","Liberation Mono","Nimbus Mono L",Monaco,"Courier New",Courier,monospace;font-size:12px;margin-top:0px;margin-bottom:0px;padding:12px;line-height:1.5;overflow:auto;color:rgb(64,64,64)"><span class="gmail-p" style="box-sizing:border-box">&</span>CONTROL
<span class="gmail-nv" style="box-sizing:border-box;color:teal">calculation</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'scf'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">outdir</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'silicon'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">prefix</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'calc'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">pseudo_dir</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'.'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">verbosity</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'low'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">tstress</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>.false.,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">tprnfor</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>.false.,
/
<span class="gmail-p" style="box-sizing:border-box">&</span>SYSTEM
<span class="gmail-nv" style="box-sizing:border-box;color:teal">ibrav</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>2,
celldm<span class="gmail-o" style="box-sizing:border-box;font-weight:bold">(</span>1<span class="gmail-o" style="box-sizing:border-box;font-weight:bold">)=</span>10.2623466921d0,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">nat</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>2,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">ntyp</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>1,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">ecutwfc</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>30.0d0,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">ecutrho</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>300.0d0,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">nbnd</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>10,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">input_dft</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'PBE'</span>,
/
<span class="gmail-p" style="box-sizing:border-box">&</span>ELECTRONS
<span class="gmail-nv" style="box-sizing:border-box;color:teal">diagonalization</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'david'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">conv_thr</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>1d-08,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">mixing_mode</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'plain'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">mixing_beta</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>0.700d0,
/
ATOMIC_SPECIES
Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS <span class="gmail-o" style="box-sizing:border-box;font-weight:bold">{</span>alat<span class="gmail-o" style="box-sizing:border-box;font-weight:bold">}</span>
Si 0.0000000000d0 0.0000000000d0 0.0000000000d0
Si 0.2500000000d0 0.2500000000d0 0.2500000000d0
K_POINTS <span class="gmail-o" style="box-sizing:border-box;font-weight:bold">{</span>automatic<span class="gmail-o" style="box-sizing:border-box;font-weight:bold">}</span>
<span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">9</span> <span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">9</span> <span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">9</span> <span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">0</span> <span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">0</span> 0</pre></blockquote><div> </div><div><b> <a href="http://nscf.in">nscf.in</a></b></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><pre style="box-sizing:border-box;font-family:Consolas,"Andale Mono WT","Andale Mono","Lucida Console","Lucida Sans Typewriter","DejaVu Sans Mono","Bitstream Vera Sans Mono","Liberation Mono","Nimbus Mono L",Monaco,"Courier New",Courier,monospace;font-size:12px;margin-top:0px;margin-bottom:0px;padding:12px;line-height:1.5;overflow:auto;color:rgb(64,64,64)"><span class="gmail-p" style="box-sizing:border-box">&</span>CONTROL
<span class="gmail-nv" style="box-sizing:border-box;color:teal">calculation</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'nscf'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">outdir</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'silicon'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">prefix</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'calc'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">pseudo_dir</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'.'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">verbosity</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'low'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">tstress</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>.false.,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">tprnfor</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>.false.,
/
<span class="gmail-p" style="box-sizing:border-box">&</span>SYSTEM
<span class="gmail-nv" style="box-sizing:border-box;color:teal">ibrav</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>2,
celldm<span class="gmail-o" style="box-sizing:border-box;font-weight:bold">(</span>1<span class="gmail-o" style="box-sizing:border-box;font-weight:bold">)=</span>10.2623466921d0,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">nat</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>2,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">ntyp</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>1,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">ecutwfc</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>30.0d0,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">ecutrho</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>300.0d0,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">nbnd</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>10,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">input_dft</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'PBE'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">occupations</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'tetrahedra'</span>,
/
<span class="gmail-p" style="box-sizing:border-box">&</span>ELECTRONS
<span class="gmail-nv" style="box-sizing:border-box;color:teal">diagonalization</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'david'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">conv_thr</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>1d-08,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">mixing_mode</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'plain'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">mixing_beta</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>0.700d0,
/
ATOMIC_SPECIES
Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS <span class="gmail-o" style="box-sizing:border-box;font-weight:bold">{</span>alat<span class="gmail-o" style="box-sizing:border-box;font-weight:bold">}</span>
Si 0.0000000000d0 0.0000000000d0 0.0000000000d0
Si 0.2500000000d0 0.2500000000d0 0.2500000000d0
K_POINTS <span class="gmail-o" style="box-sizing:border-box;font-weight:bold">{</span>automatic<span class="gmail-o" style="box-sizing:border-box;font-weight:bold">}</span>
<span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">32</span> <span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">32</span> <span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">32</span> <span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">0</span> <span class="gmail-m" style="box-sizing:border-box;color:rgb(0,153,153)">0</span> 0</pre></blockquote><div><br></div><div><b><a href="http://dos.in">dos.in</a></b></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><pre style="box-sizing:border-box;font-family:Consolas,"Andale Mono WT","Andale Mono","Lucida Console","Lucida Sans Typewriter","DejaVu Sans Mono","Bitstream Vera Sans Mono","Liberation Mono","Nimbus Mono L",Monaco,"Courier New",Courier,monospace;font-size:12px;margin-top:0px;margin-bottom:0px;padding:12px;line-height:1.5;overflow:auto;color:rgb(64,64,64)"><span class="gmail-p" style="box-sizing:border-box">&</span>DOS
<span class="gmail-nv" style="box-sizing:border-box;color:teal">outdir</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'silicon'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">prefix</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'calc'</span>,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">Emin</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>-10,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">Emax</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>20,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">DeltaE</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span>0.05,
<span class="gmail-nv" style="box-sizing:border-box;color:teal">fildos</span><span class="gmail-o" style="box-sizing:border-box;font-weight:bold">=</span><span class="gmail-s1" style="box-sizing:border-box;color:rgb(221,17,68)">'silicon.dos'</span>, </pre><pre style="box-sizing:border-box;font-family:Consolas,"Andale Mono WT","Andale Mono","Lucida Console","Lucida Sans Typewriter","DejaVu Sans Mono","Bitstream Vera Sans Mono","Liberation Mono","Nimbus Mono L",Monaco,"Courier New",Courier,monospace;font-size:12px;margin-top:0px;margin-bottom:0px;padding:12px;line-height:1.5;overflow:auto;color:rgb(64,64,64)">/<span style="font-family:arial,sans-serif;font-size:small;color:rgb(34,34,34)"> </span></pre></blockquote><pre style="box-sizing:border-box;font-family:Consolas,"Andale Mono WT","Andale Mono","Lucida Console","Lucida Sans Typewriter","DejaVu Sans Mono","Bitstream Vera Sans Mono","Liberation Mono","Nimbus Mono L",Monaco,"Courier New",Courier,monospace;font-size:12px;margin-top:0px;margin-bottom:0px;padding:12px;line-height:1.5;overflow:auto;color:rgb(64,64,64)"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Best regards,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;white-space:normal">James</div></pre></div><div class="gmail_extra"><br><div class="gmail_quote">2017-11-13 6:24 GMT+09:00 Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_extra"><span class=""><br><div class="gmail_quote">On Sun, Nov 12, 2017 at 6:41 AM, Wilbert James Futalan <span dir="ltr"><<a href="mailto:wilbert.james.futalan@gmail.com" target="_blank">wilbert.james.futalan@gmail.<wbr>com</a>></span> wrote:<br><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><pre>this problem really gets on my nerves<span class="m_597057358749781339HOEnZb"></span><br></pre></div></div></blockquote></div></span>reports of problems without needed information get on MY nerves. Please provide an input that can be run in a reasonable time and an exact description of compilation options (serial, parallel MPI, parallel MPI+OpenMP) and kind of execution (number of processors etc.) that lead to such problem <br clear="all"></div><span class=""><div class="gmail_extra"><br>-- <br><div class="m_597057358749781339gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. <a href="https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g">Udine, via delle Scienze 208, 33100 Udine, Italy</a><br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div></span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font size="1">Engr. Wilbert James C. Futalan<br>Research Fellow I<br>Laboratory of Electrochemical Engineering</font><div><font size="1">Department of Chemical Engineering</font></div><div><font size="1">University of the Philippines - Diliman</font></div></div></div>
</div>