[DFTB-Plus-User] Parallel version for Multicore CPU

Tuoc Vu Ngoc tuocvungoc at mail.hut.edu.vn
Tue Apr 13 22:25:03 CEST 2010


Thanks a lot Ben,
Compiling are OK and running on multicore one node CPU now.
Best
VNT

On Fri, Apr 9, 2010 at 6:00 AM, <dftb-plus-user-request at dftb-plus.info>wrote:

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> Today's Topics:
>
>   1. Parallel version for Multicore CPU (Tuoc Vu Ngoc)
>   2. Re: Parallel version for Multicore CPU (Benjamin Hourahine)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 9 Apr 2010 02:42:09 +0700
> From: Tuoc Vu Ngoc <tuocvungoc at mail.hut.edu.vn>
> Subject: ***SPAM*** [DFTB-Plus-User] Parallel version for Multicore CPU
> To: dftb-plus-user at dftb-plus.info
> Message-ID:
>        <y2x135c4d921004081242z2626e2ake3b8aea97d4d8153 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi Balint,
> I wonder there is option or how to make a dftb for 4 core Intel Xeon
> Quadcore.
> Many thanks & regards,
> VNT
>
> On Thu, Apr 8, 2010 at 5:00 PM, <dftb-plus-user-request at dftb-plus.info
> >wrote:
>
> > Send DFTB-Plus-User mailing list submissions to
> >        dftb-plus-user at dftb-plus.info
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> >        http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> > or, via email, send a message with subject or body 'help' to
> >        dftb-plus-user-request at dftb-plus.info
> >
> > You can reach the person managing the list at
> >        dftb-plus-user-owner at dftb-plus.info
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> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of DFTB-Plus-User digest..."
> >
> >
> > Today's Topics:
> >
> >   1. DFTB+ 1.1 release candidate (B?lint Aradi)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Thu, 08 Apr 2010 08:53:36 +0200
> > From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> > Subject: ***SPAM*** [DFTB-Plus-User] DFTB+ 1.1 release candidate
> > To: DFTB+ User <dftb-plus-user at dftb-plus.info>
> > Message-ID: <4BBD7D70.8010002 at bccms.uni-bremen.de>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear List members,
> >
> >  thank you very much for taking part in the activity of the
> > DFTB+ community. Your contributions help inexperienced users to make
> > their first steps with DFTB+, experienced users to find answers to their
> > specific questions, and of course your feedback helps us developers
> > to understand which parts of the code and tools need improvement and
> > which features are needed by the community.
> >
> >  As sign of our appreciation, and in order to encourage you to continue
> > your active participation in the future, we would like to invite you to
> > try the release candidate for the next DFTB+ release (1.1) before its
> > official announcment. (The official 1.1 version should be released in
> > ca. 5 weeks.)
> >
> >  You can download the soucre, precompiled binaries, the autotest and
> > the manual from the website as usual. You will also find a list of the
> > major changes under
> >
> >   http://www.dftb-plus.info/about_dftb/release_11/
> >
> >  If you have any comments or suggestions regarding the new version, or
> > if you think you having found a bug, please do not hesitate to contact
> us.
> >
> >  We hope, that you'll find our new release useful.
> >
> >
> >  Best regards
> >
> >    The DFTB+ developer team
> >
> > --
> > Dr. B?lint Aradi
> > Bremen Center for Computational Materials Science, University of Bremen
> > http://www.bccms.uni-bremen.de/en/~b_aradi<http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
> <http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
> >
> >
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> ------------------------------
>
> Message: 2
> Date: Thu, 8 Apr 2010 22:56:10 +0100
> From: Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>
> Subject: ***SPAM*** Re: [DFTB-Plus-User] Parallel version for Multicore CPU
> To: User list for DFTB+ related questions
>        <dftb-plus-user at dftb-plus.info>
> Message-ID:
>        <
> E4E5276EC6FFF04D8A733507AC9164A901003F7D6F9B at E2K7-MS2.ds.strath.ac.uk>
>
> Content-Type: text/plain; charset="us-ascii"
>
> Hi,
>
> which compiler do you have installed? There are supplied option files
> that should work for:
>
> x86_64-linux-ifort
> x86_64-linux-gfortran
> x86_64-linux-g95
>
> then depending on which blas/lapack you have installed, you may have to
> set the path in
> Makefile.user
>
> For the Xeon quadcore and a threaded ATLAS BLAS I use the settings
>
> ARCH = x86_64-linux-gfortran
> include $(ROOT)/sysmakes/make.$(ARCH)
>
>
> ############################################################################
> # Overriding standard options:
>
> ############################################################################
>
> ATLASDIR = /home/ben/src/ATLAS/tmp/lib
> LIB_BLAS   = -lgfortran -lptcblas -lptf77blas -latlas -lpthread
> LIB_LAPACK = -llapack
>
> Regards
>
> Ben
> ________________________________________
> From: dftb-plus-user-bounces at dftb-plus.info [
> dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Tuoc Vu Ngoc [
> tuocvungoc at mail.hut.edu.vn]
> Sent: 08 April 2010 20:42
> To: dftb-plus-user at dftb-plus.info
> Subject: ***SPAM*** [DFTB-Plus-User] Parallel version for Multicore CPU
>
> Hi Balint,
> I wonder there is option or how to make a dftb for 4 core Intel Xeon
> Quadcore.
> Many thanks & regards,
> VNT
>
> On Thu, Apr 8, 2010 at 5:00 PM, <dftb-plus-user-request at dftb-plus.info
> <mailto:dftb-plus-user-request at dftb-plus.info>> wrote:
> Send DFTB-Plus-User mailing list submissions tot
>       dftb-plus-user at dftb-plus.info<mailto:dftb-plus-user at dftb-plus.info>
>
> To subscribe or unsubscribe via the World Wide Web, visit
>       http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> or, via email, send a message with subject or body 'help' to
>       dftb-plus-user-request at dftb-plus.info<mailto:
> dftb-plus-user-request at dftb-plus.info>
>
> You can reach the person managing the list at
>       dftb-plus-user-owner at dftb-plus.info<mailto:
> dftb-plus-user-owner at dftb-plus.info>
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of DFTB-Plus-User digest..."
>
>
> Today's Topics:
>
>  1. DFTB+ 1.1 release candidate (B?lint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 08 Apr 2010 08:53:36 +0200
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de<mailto:
> balint.aradi at bccms.uni-bremen.de>>
> Subject: ***SPAM*** ***SPAM*** [DFTB-Plus-User] DFTB+ 1.1 release candidate
> To: DFTB+ User <dftb-plus-user at dftb-plus.info<mailto:
> dftb-plus-user at dftb-plus.info>>
> Message-ID: <4BBD7D70.8010002 at bccms.uni-bremen.de<mailto:
> 4BBD7D70.8010002 at bccms.uni-bremen.de>>
> Content-Type: text/plain; charset="utf-8"
>
> Dear List members,
>
>  thank you very much for taking part in the activity of the
> DFTB+ community. Your contributions help inexperienced users to make
> their first steps with DFTB+, experienced users to find answers to their
> specific questions, and of course your feedback helps us developers
> to understand which parts of the code and tools need improvement and
> which features are needed by the community.
>
>  As sign of our appreciation, and in order to encourage you to continue
> your active participation in the future, we would like to invite you to
> try the release candidate for the next DFTB+ release (1.1) before its
> official announcment. (The official 1.1 version should be released in
> ca. 5 weeks.)
>
>  You can download the soucre, precompiled binaries, the autotest and
> the manual from the website as usual. You will also find a list of the
> major changes under
>
>  http://www.dftb-plus.info/about_dftb/release_11/
>
>  If you have any comments or suggestions regarding the new version, or
> if you think you having found a bug, please do not hesitate to contact us.
>
>  We hope, that you'll find our new release useful.
>
>
>  Best regards
>
>   The DFTB+ developer team
>
> --
> Dr. B?lint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi<http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
> <http://www.bccms.uni-bremen.de/en/%7Eb_aradi>
>
>
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