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Dear Rolly,<br>
<br>
Environ-0.1 is officially only compatible with QE-5.1, 5.1.1 and
5.1.2, not with QE-5.2. As a matter of fact, the only source of
problems is in the file Environ/src/environ_debug.f90 where you
should change 'grid_gather' into 'gather_grid' in line 29 and,
similarly, in line 61 you should change 'CALL grid_gather( f, flocal
)' into 'CALL gather_grid( dfftp, f, flocal )'. If you cannot manage
to make Environ-0.1 to work with QE-5.2, please let me know and I
will try to send you an archive that works. In the very next future,
there will be a new release of Environ that will be compatible with
the next release of QE and with QE-5.2, I am just waiting for the
next official release of QE to come out (this December, as far as I
know). <br>
<br>
Having said this, I am not sure Environ is fully compatible with the
GPU plugin, as I have not tested yet this combination. For what I
know, it may work fine, it may work but not be as efficient as it
should (more plausible), or it may even not work at all. You may
want to check first on the examples provided with Environ, to see if
the results are still meaningful with GPU parallelization. I am
planning to run some tests on the use of GPU plus Environ in the
future, but if you manage to run it, want to share the results
and/or need some assistance, please feel free to contact me.<br>
<br>
Best,<br>
<br>
Oliviero<br>
<pre class="moz-signature" cols="72">--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Universitŕ della Svizzera Italiana (USI) of Lugano
USI Campus, Via G. Buffi 17, 6904 Lugano, Switzerland
Emails: oliviero.andreussi @ epfl.ch -or- usi.ch
Tel: +41-(0)58-666-4810 / Skype: olivieroandreussi
Web: <a class="moz-txt-link-freetext" href="https://sites.google.com/site/olivieroandreussi">https://sites.google.com/site/olivieroandreussi</a></pre>
<br>
<div class="moz-cite-prefix">On 11/29/2015 09:12 AM, Rolly Ng wrote:<br>
</div>
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<p class="MsoNormal"><span style="font-size:11.0pt">Dear QE
developers,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I am running
QE-5.2.0 and I also have the GPU plugin v14.10.0.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Therefore, I
have pw-gpu.x in the bin directory.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Can I add
the current Environ-0.1 to the GPU executable? <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Should I do
the following steps for pw-gpu? Any modification needed?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">For PW and
NEB:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> 1) in QE
main dir run the script addsonpatch.sh<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">
./install/addsonpatch.sh Environ Environ/src Modules -patch<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> 2) in
PW/src dir run <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ../../Environ/patches/environpatch.sh
-patch<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> 3) in
install dir run<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">
./makedeps.sh -addson Modules Modules<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">
./makedeps.sh PW/src<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> 4) in QE
main dir re-compile pw and neb <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> make
pw<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">
make neb <o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.0pt"><span
style="font-size:11.0pt">5) run pw.x with argument pw.x
–environ<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.0pt"><span
style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thanks,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Rolly<o:p></o:p></span></p>
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