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<p>sorry I thought the execution of PW went fine. <br>
</p>
<p>It seems you have compiled the program for serial execution and
then linked to parallel libraries. <br>
</p>
<p>you should configure for parallel execution and recompile the
codes. <br>
</p>
<p>if it doesn't work, could you send me the make.inc file for
checking ? <br>
</p>
<p>Pietro <br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 22/10/20 10:16, Thanh-Nam Huynh
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOQP6ds=YyJePdL5jTkzUCF+kAp6fu=LuMJC4RT79_EEbWsO4w@mail.gmail.com">
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<div>Dear Pietro and Marcelo Albuquerque,</div>
<div><br>
</div>
<div>I followed your instructions and the job has done greatly.
However. there is something weird in the output file. When I
set OMP_NUM_THREADS=64 and ran<br>
</div>
<div>mpirun -np 2 ...</div>
<div>in the output, the first lines were printed out twice.</div>
<div>Meanwhile, when I set OMP_NUM_THREADS=1 and ran</div>
<div>mpirun -np 40 ...</div>
<div>every line was printed out 40 times in the output file.</div>
<div>Something like this:</div>
<div> Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 50.00 Ry beta= 0.30<br>
Davidson diagonalization with overlap<br>
<br>
total cpu time spent up to now is 1934.7 secs<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 50.00 Ry beta= 0.30<br>
Davidson diagonalization with overlap<br>
<br>
total cpu time spent up to now is 2017.0 secs<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 50.00 Ry beta= 0.30<br>
Davidson diagonalization with overlap<br>
<br>
total cpu time spent up to now is 2027.3 secs<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 50.00 Ry beta= 0.30<br>
Davidson diagonalization with overlap<br>
<br>
total cpu time spent up to now is 2062.5 secs<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 50.00 Ry beta= 0.30<br>
Davidson diagonalization with overlap<br>
<br>
total cpu time spent up to now is 2062.5 secs<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 50.00 Ry beta= 0.30<br>
Davidson diagonalization with overlap<br>
<br>
total cpu time spent up to now is 2069.4 secs<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 50.00 Ry beta= 0.30<br>
Davidson diagonalization with overlap<br>
<br>
total cpu time spent up to now is 2070.5 secs<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 50.00 Ry beta= 0.30<br>
Davidson diagonalization with overlap<br>
<br>
total cpu time spent up to now is 2089.3 secs<br>
</div>
<div><br>
</div>
<div>I am not sure whether it affects the calculation time (I
think it may), but it is really annoying. Do you have any idea
about this problem and how to solve it? Thank you very much!</div>
<div>-- <br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
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<div>
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<div>
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<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">
<div dir="ltr"><font size="2"><b>Huynh
Thanh-Nam</b></font><br>
</div>
</div>
<div style="font-size:small"><font
size="2">Department of Materials
Science and Engineering, Chungnam
National University</font></div>
<div>Yuseong-gu, Daejeon 34134, Korea<br>
</div>
<div style="font-size:small"><font
size="2">Tel: (+82) 010 5719 1521</font></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
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