Dear Dr. Saeid,
I really appreciate your statements on using the laptops for ab initio
calculations. Please continue feeding such suggestions which is really
helpful for people like us.
Regards,
R.K.Thapa
Mizoram University
INDIA
===
2010/10/15 Saeid Jalali sjalali at phys.ui.ac.ir
Dear All,
Let us start with the following question.
Although this question and its answer may be trivial for authors and
experts, but it may be interesting for many of us.
Is it possible to run the WIEN2k code for a heavy case, using a regular
laptop faster than a typical cluster containing for example more than 100
nodes even if the speed of each nodes of the cluster is higher than the
speed of the laptop?
The answer surprisingly can be positive, if the authors enable the wien2k
code to use the graphics processing units (GPU) technology.
We know that the maximum speed of silicon-based or even new relativistic
graphene-based processors asymptotically approaches to limited values, and
researchers are now switching from CPU to GPU technology.
This will help many researchers with limited facility to perform their
heavy ab initio works like the others scientists who access to fast super
computers.
For more information see:
[1] Journal of Computational Physics 227 (2008) 5342.
[2] Computer Physics Communications 181, (2010) 1549.
DFT calculations:
[3] Journal of Chemical Physics 131 (2009) 034103.
[4] Journal of Chemical Theory and Computation 4 (2008) 1230.
Interesting enough, one may also know that:
CUBLAS is an implementation of BLAS on top of GPU.
CUFFT is an implementation of FFT on top of GPU.
You would also have a look at the following link:
http://pcquest.ciol.com/content/technology/2007/107031003.asp
And do google search on GPU.
Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 4176
Fax No.:+98-0311-793 2409
E-mail :sjalali at phys.ui.ac.ir
:sjalali at sci.ui.ac.ir
:sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
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