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<p>Dear Prof. Paolo,</p>
<p>I appreciate the effort of the entire QE team especially Dr.
Guido and I am not complaining anything but just reporting what I
found.</p>
<p>Regards,</p>
<p>Rolly<br>
</p>
<br>
<div class="moz-cite-prefix">On 08/13/2016 02:34 PM, Paolo Giannozzi
wrote:<br>
</div>
<blockquote
cite="mid:CAPMgbCv0RiXw58ryOihkudPJk9vdttPekxtPp8YeniC4SUkG+Q@mail.gmail.com"
type="cite">
<p dir="ltr">This is easy to fix, but please take note that I do
not appreciate your attitude to take anything for granted. Every
single line of code requires time and effort.</p>
<p dir="ltr">Paolo</p>
<div class="gmail_extra"><br>
<div class="gmail_quote">Il 13/ago/2016 07:14 AM, "Rolly Ng"
<<a moz-do-not-send="true" href="mailto:rollyng@gmail.com">rollyng@gmail.com</a>>
ha scritto:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p>Dear Guido,</p>
Oh, I just realize that the option kresolveddos=.false. is
not available for v5.3.0 so this is not a bug :).<br>
<br>
Anyway, the input commend does matter.<br>
<br>
For molecularpdos.x, the input commend differs from pw.x,
dos.x and projwfc.x.<br>
<br>
It DOES NOT work with: molecularpdos.x -inp <a
moz-do-not-send="true" href="http://file.in"
target="_blank">file.in</a> |tee file.out,<br>
but it DOES work with: molecularpdos.x <<a
moz-do-not-send="true" href="http://file.in"
target="_blank">file.in</a>> file.out<br>
<br>
What a surprise and I was taken for granted a consistent
input commend for all QE executables.<br>
<br>
Hope it may help someone.<br>
<br>
Regards,<br>
Rolly<br>
<br>
<div>On 08/12/2016 08:46 PM, Guido Fratesi wrote:<br>
</div>
<blockquote type="cite"> Can you send me the results you
get by running <i>the example</i> up to the point where
it hangs?<br>
Have you tried running on a different PC?<br>
Have you tried running it on top of the files I sent
you?<br>
GF<br>
<br>
<div>On 12/08/2016 14:42, Rolly Ng wrote:<br>
</div>
<blockquote type="cite">
<p>Dear Guido,</p>
<p>I am using QE ver 5.3.0 and I am running it on an
OpenSUSE 13.2 server.</p>
<p>I also have Intel Parallel Studio 2015 installed so
I configure my QE as,</p>
<p>./configure CC=icc CXX=icpc F90=ifort F77=ifort
MPIF90=mpiifort --with-scalapack=intel</p>
<p>Then, I simply make all to obtain the executables.
Please take a look at my bin files as attached.<br>
</p>
<p>I can run pw.x, dos.x and projwfc.x with 24
threads, no problem so far.</p>
<p>These are how I run QE,</p>
<p>mpirun -np 24 ./pw.x -inp ~/rolly/Graphene/G_scf.in
|tee ~/rolly/Graphene/G_scf.out<br>
mpirun -np 24 ./dos.x -inp ~/rolly/Graphene/G_dos.in
|tee ~/rolly/Graphene/G_dos.out <br>
mpirun -np 24 ./projwfc.x -inp
~/rolly/Graphene/G_pdos.in |tee
~/rolly/Graphene/G_pdos.out</p>
<p>But, once I do the same for molecularpdos.x, it
keeps all threads occupied but no output was
produced.</p>
<p>The .out file seems frozen with either 24 threads
or 1 thread as attached.<br>
</p>
<p>Any idea of what is going out?<br>
</p>
<p>Thank you,</p>
<p>Rolly<br>
</p>
<br>
<div>On 08/12/2016 04:14 PM, Guido Fratesi wrote:<br>
</div>
<blockquote type="cite"> Dear Rolly,<br>
<br>
I attach the results of MolDos example on my PC (it
runs in few seconds).<br>
You can try rerun molecularpdos.x on top of .xml
files therein.<br>
<br>
Can you send me the results you get by running the
example up to the point where it hangs?<br>
<br>
Which version are you using?<br>
<br>
Have you tried running on a different machine?
Molecularpdos.x is by itself a small code, and the
atomic_proj.xml files are ascii files, so you can in
any case export them to other computers and even the
laptop may be fine for analysis.<br>
<br>
Best,<br>
Guido<br>
<br>
PS just to let you know I'll be unavailable next
week, so please expect some possible delay in my
answers.<br>
<div>-- <br>
<br>
<a moz-do-not-send="true"
href="http://wdps17.fisica.unimi.it"
target="_blank">17th Workshop on Dynamical
Phenomena at Surfaces<br>
<img alt="19-21 Sept. 2016"
src="cid:part4.974B19B4.5A409D34@gmail.com"></a>
<br>
<pre>Guido Fratesi
Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy
Phone: +39 02 503 17348
email: <a moz-do-not-send="true" href="mailto:guido.fratesi@unimi.it" target="_blank">guido.fratesi@unimi.it</a>
web: <a moz-do-not-send="true" href="https://sites.google.com/site/guidofratesi/" target="_blank">https://sites.google.com/site/<wbr>guidofratesi/</a>
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</blockquote>
<pre cols="72">--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: <a moz-do-not-send="true" href="tel:%2B852%203442%204000" value="+85234424000" target="_blank">+852 3442 4000</a>
Fax: <a moz-do-not-send="true" href="tel:%2B852%203442%200538" value="+85234420538" target="_blank">+852 3442 0538</a></pre>
</blockquote>
<div>--
<a moz-do-not-send="true" href="http://wdps17.fisica.unimi.it" target="_blank">17th
Workshop on Dynamical Phenomena at Surfaces
<img alt="19-21 Sept. 2016" src="cid:part11.1A374260.814839ED@gmail.com"></a>
<pre>Guido Fratesi
Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy
Phone: +39 02 503 17348
email: <a moz-do-not-send="true" href="mailto:guido.fratesi@unimi.it" target="_blank">guido.fratesi@unimi.it</a>
web: <a moz-do-not-send="true" href="https://sites.google.com/site/guidofratesi/" target="_blank">https://sites.google.com/site/<wbr>guidofratesi/</a>
</pre>
</div>
</blockquote>
<pre cols="72">--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: <a moz-do-not-send="true" href="tel:%2B852%203442%204000" value="+85234424000" target="_blank">+852 3442 4000</a>
Fax: <a moz-do-not-send="true" href="tel:%2B852%203442%200538" value="+85234420538" target="_blank">+852 3442 0538</a></pre>
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