[Pw_forum] Using solvent on QE-GPU?

Oliviero Andreussi oliviero.andreussi at usi.ch
Mon Nov 30 10:29:24 CET 2015

Dear Rolly,

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).

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.



Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Università 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: https://sites.google.com/site/olivieroandreussi

On 11/29/2015 09:12 AM, Rolly Ng wrote:
> Dear QE developers,
> I am running QE-5.2.0 and I also have the GPU plugin v14.10.0.
> Therefore, I have pw-gpu.x in the bin directory.
> Can I add the current Environ-0.1 to the GPU executable?
> Should I do the following steps for pw-gpu? Any modification needed?
> For PW and NEB:
>     1) in QE main dir run the script addsonpatch.sh
> ./install/addsonpatch.sh Environ Environ/src Modules -patch
>     2) in PW/src dir run
>           ../../Environ/patches/environpatch.sh -patch
>     3) in install dir run
> ./makedeps.sh -addson Modules Modules
> ./makedeps.sh PW/src
>     4) in QE main dir re-compile pw and neb
>           make pw
> make neb
> 5) run pw.x with argument pw.x –environ
> Thanks,
> Rolly
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

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