[Pw_forum] Using solvent on QE-GPU?

[Rolly Ng]

Dear Oliviero,

 

Very kind of you offering the solution, thank you very much!

 

I will take a look at the code and try to compile it for both CPU and GPU versions of QE-5.2.0.

 

And I will report my findings.

 

Thanks,

Rolly

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Oliviero Andreussi
Sent: 2015年11月30日 17:29
To: PWSCF Forum
Subject: Re: [Pw_forum] Using solvent on QE-GPU?

 

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.

Best,

Oliviero



-- 
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






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