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

[Benjamin Hourahine]

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: [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:
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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*** [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>


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