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</o:shapelayout></xml><![endif]--></head><body bgcolor=white lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>Dear Oliviero,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>Very kind of you offering the solution, thank you very much!<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>I will take a look at the code and try to compile it for both CPU and GPU versions of QE-5.2.0.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>And I will report my findings.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>Thanks,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>Rolly<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal align=left style='text-align:left'><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:windowtext'>From:</span></b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:windowtext'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>Oliviero Andreussi<br><b>Sent:</b> 2015</span><span lang=ZH-CN style='font-size:10.0pt;font-family:SimSun;color:windowtext'>年</span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:windowtext'>11</span><span lang=ZH-CN style='font-size:10.0pt;font-family:SimSun;color:windowtext'>月</span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:windowtext'>30</span><span lang=ZH-CN style='font-size:10.0pt;font-family:SimSun;color:windowtext'>日</span><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:windowtext'> 17:29<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> Re: [Pw_forum] Using solvent on QE-GPU?<o:p></o:p></span></p></div></div><p class=MsoNormal align=left style='text-align:left'><o:p> </o:p></p><p class=MsoNormal>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><br><o:p></o:p></p><pre>-- <o:p></o:p></pre><pre>Senior Postdoctoral Researcher<o:p></o:p></pre><pre>École Polytechnique Fédérale de Lausanne (EPFL) and <o:p></o:p></pre><pre>Università della Svizzera Italiana (USI) of Lugano<o:p></o:p></pre><pre>USI Campus, Via G. Buffi 17, 6904 Lugano, Switzerland<o:p></o:p></pre><pre>Emails: oliviero.andreussi @ epfl.ch -or- usi.ch<o:p></o:p></pre><pre>Tel: +41-(0)58-666-4810 / Skype: olivieroandreussi<o:p></o:p></pre><pre>Web: <a href="https://sites.google.com/site/olivieroandreussi">https://sites.google.com/site/olivieroandreussi</a><o:p></o:p></pre><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal>On 11/29/2015 09:12 AM, Rolly Ng wrote:<o:p></o:p></p></div><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><p class=MsoNormal><span style='font-size:11.0pt'>Dear QE developers,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></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.</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>Therefore, I have pw-gpu.x in the bin directory.</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>Can I add the current Environ-0.1 to the GPU executable? </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>Should I do the following steps for pw-gpu? Any modification needed?</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>For PW and NEB:</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> 1) in QE main dir run the script addsonpatch.sh</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ./install/addsonpatch.sh Environ Environ/src Modules -patch</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> 2) in PW/src dir run </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ../../Environ/patches/environpatch.sh -patch</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> 3) in install dir run</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ./makedeps.sh -addson Modules Modules</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ./makedeps.sh PW/src</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> 4) in QE main dir re-compile pw and neb </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> make pw</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> make neb </span><o:p></o:p></p><p class=MsoNormal style='text-indent:9.0pt'><span style='font-size:11.0pt'>5) run pw.x with argument pw.x –environ</span><o:p></o:p></p><p class=MsoNormal style='text-indent:9.0pt'><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>Thanks,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>Rolly</span><o:p></o:p></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt;font-family:"Times New Roman","serif"'><br><br><br><o:p></o:p></span></p><pre>_______________________________________________<o:p></o:p></pre><pre>Pw_forum mailing list<o:p></o:p></pre><pre><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><o:p></o:p></pre><pre><a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><o:p></o:p></pre></blockquote><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p> </o:p></span></p></div></body></html>