[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 44, Issue 3

Sun Apr 15 10:26:24 CEST 2018

Dear Bálint:

Thank you so much for your reply, We have both libraries (intel and open
blas open mp), and could you please let me know how can I link them to run
it on multiple processors. I didn't find any documentation and please let
me know the details.

Thanks
Naga

On Wed, Apr 4, 2018 at 11:19 AM, <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

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> Today's Topics:
>
>    1. Re: Parallel (Bálint Aradi)
>    2. DFTBD3 instalaltion help. (siddheshwar chopra)
>    3. Re: DFTBD3 instalaltion help. (Bálint Aradi)
>    4. I wonder the plan to release new version of DFTB+ including
>       LC-DFTB method. (이인성 (화학과/대학원생))
>    5. Re: GUI needed for DFTB+ code. (Bálint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 3 Apr 2018 16:36:03 +0200
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] Parallel
> Message-ID: <3d82670b-24a1-53b2-7d4c-596cf34c1121 at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Naga,
>
> > I am using DFTB+, 1.3 version. To speed up the simulations, I would like
> > to run it in parallel. Could some one please let me know the procedure
> > to run it in parallel?
>
> You can link it agains a threaded LAPACK/BLAS implementation (e.g.
> OpenBlas, Intel MKL), so that the time critical part of your simulation
> runs on several processors. If your system is rather big and you need
> parallelisation over computing nodes, you would have to use
> MPI-parallelization, which is available in DFTB+ 18.1.
>
>   Best regards,
>
>   Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
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> ------------------------------
>
> Message: 2
> Date: Wed, 4 Apr 2018 09:06:05 +0530
> From: siddheshwar chopra <sidhusai at gmail.com>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] DFTBD3 instalaltion help.
> Message-ID:
>         <CAMWZ2mds9+qq-vKX+WySFhMut3TiewvTYi6UC-
> BJJKcKt1jNkQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
> I was reading the manual and came to knwo that the binaries of dftb+ have
> to compiled along with the dftbd3 libraries. But I see that in 64 bit
> version, ONLY compiled binaries are available. Then how should I include D3
> in that? I need guidance please. I have already downloaded the
> "dftd3-lib-master" zip file already.
>
> Regards,
>
> --
> *Dr. Siddheshwar chopra*
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> ------------------------------
>
> Message: 3
> Date: Wed, 4 Apr 2018 09:14:43 +0200
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] DFTBD3 instalaltion help.
> Message-ID: <026a0a36-a6f6-e847-f2cd-54bb1983a2d7 at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Siddheshwar,
>
> > I was reading the manual and came to knwo that the binaries of dftb+
> > have to compiled along with the dftbd3 libraries. But I see that in 64
> > bit version, ONLY compiled binaries are available. Then how should I
> > include D3 in that? I need guidance please. I have already downloaded
> > the "dftd3-lib-master" zip file already.
>
> DFTB+ does *NOT* have to be compiled with dftd3-lib. On the contrary, we
> usually rather recommend to build it without dftd3-lib due to
> distribution restrictions of the obtained binary, since the licenses of
> the two codes are incompatible.
>
> However, in case you want to use Grimmes D3 dispersion within DFTB+, you
> can build it with it. You must then set
>
> WITH_DFTD3 := 1
> COMPILE_DFTD3 := 1
>
> in make.config. Additionally, you should download the D3-library with
>
> ./utils/get_opt_externals dftd3
>
> Then, if you build DFTB+, it would automatically compile and link DFTD3.
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
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> ------------------------------
>
> Message: 4
> Date: Wed, 4 Apr 2018 07:39:22 +0000
> From: 이인성 (화학과/대학원생) <islee at unist.ac.kr>
> To: "dftb-plus-user at mailman.zfn.uni-bremen.de"
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] I wonder the plan to release new version of
>         DFTB+ including LC-DFTB method.
> Message-ID:
>         <PSXP216MB011808CB6949EB74C3B5A766E2A40 at PSXP216MB0118.
> KORP216.PROD.OUTLOOK.COM>
>
> Content-Type: text/plain; charset="euc-kr"
>
> Hello, DFTB+ developers.
>
> I have been read some papers related to long-range corrected DFTB
> formalism to describe charge-transfer characteristics.
> So, I have expected that the LC formalism is included in the dftb+18.1
> version, but it released without LC formalism.
>
> I wonder whether LC formalism is included in dftb+ or not.
> If the plans exist, then when the formalisms are released?
>
> Thanks.
>
> In Seong Lee.
>
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> ------------------------------
>
> Message: 5
> Date: Wed, 4 Apr 2018 10:19:28 +0200
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] GUI needed for DFTB+ code.
> Message-ID: <84652a48-6adf-81d8-1861-0e09d43f62ef at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Siddheshwar,
>
> On 04/03/18 05:43, siddheshwar chopra wrote:
> > Dear Users,
> > I am just starting to learn DFTB+ code. I am feeling an intense need of
> > a GUI so that I can build my input files. Can anyone please help me out
> > in this?
>
> We do not provide a GUI for DFTB+. However, apart of the geometry, which
> you can visualize with various freely available tools, there is not
> really much need for a GUI in my opinion.
>
> Nevertheless, one of the DFTB+ users once started such an effort, see
>
> http://www.cycloides.com/djmol.html
>
> you may contact him about it. Alternative option would be to use
> Material Studio from Biovia, which offers DFTB+ integrated into a
> powerful GUI. Thats a commercial product though, so you (your
> university) would have to buy it.
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
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>
> End of DFTB-Plus-User Digest, Vol 44, Issue 3
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