[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 60, Issue 3 about dftd3 installation

Thu Aug 15 09:40:34 CEST 2019

         Hi, everyone
         I want to run DFTB+  with dftd3, first i run the script 'utils/get_opt_externals', than in the '~/external/dftd3' subdir the 'status' changes to ok and get a subdir 'origin';
later set '~/make.config' with 'WITH_dftd3 :=1' and 'COMPILE_DFTB3 :=1', then make and make install. When i test the  '~/test/prog/dftb+/scc/H2O-extchrg-periodic', the result is ok, 
but when going to dispersion '~/test/prog/dftb+/dispersion/2H2O_dftd3_zero', an error happens which presents 'ERROR! -> Program had been compiled without DFTD3 support'.
So, what's the problem?

Best wishes!
2019-08-15       15:21:43

xuy
15035199172
xyuan at stu.xmu.edu.cn 
Department of Chemistry, Xiamen University, China

From: dftb-plus-user-request
Date: 2019-08-13 16:52
To: dftb-plus-user
Subject: DFTB-Plus-User Digest, Vol 60, Issue 3
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Today's Topics:

   1. Re: DFTB+ installation (Bernard Ramos)
   2. Re: DFTB+ installation (Bálint Aradi)
   3. Re: DFTB+ installation (Ben Hourahine)

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Message: 1
Date: Mon, 12 Aug 2019 20:00:18 +0000 (UTC)
From: Bernard Ramos <ramosbernard81 at yahoo.com>
To: Bernard Ramos via DFTB-Plus-User
<dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] DFTB+ installation
Message-ID: <1598781253.4403072.1565640018439 at mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"

I have a related question though. How do I configure DFTB+ to use OpenBlas?

    On Tuesday, August 13, 2019, 3:50:56 AM GMT+8, Bernard Ramos via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:  
  Thanks. 

    On Monday, August 12, 2019, 6:56:26 PM GMT+8, Bálint Aradi <aradi at uni-bremen.de> wrote:  
Dear Bernard,

where did you install the DFTB+ code. Did you specify any installation
PATH in make.config? If not, the code has been installed into the
_install/bin folder within the source tree. In order to access it,
specify the full path. Assuming, your DFTB+ source is in ~/dftbplus,
run ~/dftbplus/_install/bin/dftb+.

Alternatively, copy the dftb+ binary from the _install/bin folder into
one, which is searched for executables (e.g. ~/bin). Then, you should be
able to run it without having to specify the full path.

  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: Tue, 13 Aug 2019 09:33:59 +0200
From: Bálint Aradi <aradi at uni-bremen.de>
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] DFTB+ installation
Message-ID: <91d1e422-60a9-4ea1-7c07-c2d9212739d8 at uni-bremen.de>
Content-Type: text/plain; charset="utf-8"

On 12.08.19 22:00, Bernard Ramos via DFTB-Plus-User wrote:
> I have a related question though. How do I configure DFTB+ to use OpenBlas?

By specifying -lopenblas for the LIB_LAPACK variable.

Anyway, I'd recommend you to use the binary from the web-site whenever
possible. That is linked against an even faster LAPACK/BLAS
implementation, so you you should get better performance than with OpenBlas.

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: 3
Date: Tue, 13 Aug 2019 09:52:39 +0100
From: Ben Hourahine <benjamin.hourahine at strath.ac.uk>
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] DFTB+ installation
Message-ID: <f6dfc57b-44e9-4f8b-799a-11a5e4ee9250 at strath.ac.uk>
Content-Type: text/plain; charset="utf-8"

Hello Bernard,

Just to clarify, Bálint means MKL (which for intel cpus will be faster),
which is freely available at the moment. The -lopenblas choice will work
if openblas is installed in a standard location path (use -L to specify
if not and if you are dynamically linking the binary also in
LD_LIBRARY_PATH).//

One thing to watch out with openBLAS is that it (for reasons that are
unclear) can request x2 the number of threads that are specified in some
circumstances.

Regards

Ben

On 13/08/2019 08:33, Bálint Aradi wrote:
> On 12.08.19 22:00, Bernard Ramos via DFTB-Plus-User wrote:
>> I have a related question though. How do I configure DFTB+ to use OpenBlas?
> By specifying -lopenblas for the LIB_LAPACK variable.
>
> Anyway, I'd recommend you to use the binary from the web-site whenever
> possible. That is linked against an even faster LAPACK/BLAS
> implementation, so you you should get better performance than with OpenBlas.
>
> Best regards,
>
> Bálint
>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-- 
        Dr.  B.  Hourahine,  Senior  lecturer
            SUPA, Department  of  Physics,
             University  of  Strathclyde,
              John  Anderson  Building,
          107 Rottenrow, Glasgow G4 0NG, UK.                  
  +44 141 548 2325, benjamin.hourahine at strath.ac.uk

The  Department is  a partner  in SUPA,  the Scottish
            Universities Physics Alliance

The University  of Strathclyde  is a  charitable body,
       registered in Scotland, number SC015263

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