[Pw_forum] Using solvent on QE-GPU?
oliviero.andreussi at usi.ch
Mon Nov 30 10:29:24 CET 2015
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
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
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users