Softpanorama

May the source be with you, but remember the KISS principle ;-)
Contents Bulletin Scripting in shell and Perl Network troubleshooting History Humor

BLAS and LAPACK routines

News

High Performance Computing (HPC)

Books

Recommended Links

Message Passing Interface

MPI performance optimization BLAS and LAPACK routines Intel Composer XE
VASP compilation  VASP Performance optimization DDR Memory DDR3-1866 Memory Performance Intel CPUs Price/Performance Ratio Infiniband Installing Mellanox InfiniBand Driver on RHEL 6.5 GPFS on Red Hat
Oracle Grid Engine NFS performance tuning nfsstat Unix System Monitoring More cores per node is not necessarily better Admin Horror Stories Humor  Etc

Performance optimisation of VASP

For good performance, VASP requires highly optimised BLAS routines. This package can be retrieved from many public domain servers, for instance ftp.netlib.org. Most machine suppliers also offer optimised BLAS packages. BLAS routines are for instance part of the following libraries:

  libessl (on IBM)
  libcxml (on DEC ALPHA)
  libblas (available from SGI)
  libmkl  (available from INTEL)
  libgoto (P4/Athlon http://www.cs.utexas.edu/users/kgoto/signup_first.html)
These packages reach peak performance on most machines (up to 6 Gflops). Whenever possible one should obtain these routines from the manufacturer of the machine. As an alternative, one can install the public domain versions but this might slow down VASP by a factor of 1.5 to 2 for very large systems.

If possible, an optimised LAPACK should also be installed, although this is less important for good performance. All required LAPACK routines are also available in the files vasp.lib/lapack_double.f. If optimised LAPACK routines are not available, it is often possible to improve performance slightly by specifying -DNOZTRMM (see section 3.5.4) in the makefile. The can be determined, using a large test system (for instance bench.Hg.tar) and running with IALGO=-1 specified in the INCAR file. The only timing influenced is ORTHCH.

Of considerable importance is in addition the performance of the FFT routines. VASP is supplied with routines written and optimised by J. Furthmüller (it is a version of Schwarztrauber's multiple sequence FFT, supporting radices 2,3,4,5 and 7). On most machines these routines outperform the manufacturer supplied routines (for instance CRAY C90, SGI, DEC). It is possible to optimise these routines by supplying an additional flag to the pre-compiler

 -DCACHE_SIZE=XXXXX
The following values resulted in optimal performance:
 IBM       -DCACHE_SIZE=32768
 T3D       -DCACHE_SIZE=8000
 DEC ev5   -DCACHE_SIZE=8000
 LINUX     -DCACHE_SIZE=16000
CACHE_SIZE=0 has a special meaning. It performs the FFT's in x and y direction plane by plane, increasing the cache consistency on some machines. So it is worthwhile trying this setting as well. After changing CACHE_SIZE in the makefile fft3dfurth must be touched
 touch fft3dfurth.F
and vasp recompiled. On vector computers CACHE_SIZE should be set to 0. It is also worthwhile increasing the optimisation level for these routines (but in our tests we have never found a significant performance improvement).

There are a few other routines which might benefit from higher optimisation: Most important are nonl.F and nonlr.F. Tests for these routines can be done with bench.Hg.tar and IALGO=-1. For LREAL=.TRUE. the timings for RPRO and RACC (nonlr.F) are affected, whereas for LREAL=.FALSE. the timings for VNLACC and PROJ (nonl.F) are affected. In particular, one can try to set -Davoidalloc in the makefile (see Sec. 3.5.12). In this case ALLOCATE and DEALLOCATE sequencies are avoided in some performance sensitive areas. Notably under LINUX, ALLOCATE and DEALLOCATE is slow, and hence avoiding it, improves the performance of nonlr.F by roughly 10% (presently this option is selected on all Linux platforms).

Recommended Links

Softpanorama hot topic of the month

Softpanorama Recommended

Top articles

Sites

Top articles

Sites

LAPACK - Wikipedia, the free encyclopedia

Basic Linear Algebra Subprograms - Wikipedia, the free encyclopedia

Intel MKL
The Intel Math Kernel Library, supporting x86 32-bits and 64-bits. Includes optimizations for Intel Pentium, Core and Intel Xeon CPUs and Intel Xeon Phi; support for Linux, Windows and Mac OS X.[10]



Etc

FAIR USE NOTICE This site contains copyrighted material the use of which has not always been specifically authorized by the copyright owner. We are making such material available in our efforts to advance understanding of environmental, political, human rights, economic, democracy, scientific, and social justice issues, etc. We believe this constitutes a 'fair use' of any such copyrighted material as provided for in section 107 of the US Copyright Law. In accordance with Title 17 U.S.C. Section 107, the material on this site is distributed without profit exclusivly for research and educational purposes.   If you wish to use copyrighted material from this site for purposes of your own that go beyond 'fair use', you must obtain permission from the copyright owner. 

ABUSE: IPs or network segments from which we detect a stream of probes might be blocked for no less then 90 days. Multiple types of probes increase this period.  

Society

Groupthink : Two Party System as Polyarchy : Corruption of Regulators : Bureaucracies : Understanding Micromanagers and Control Freaks : Toxic Managers :   Harvard Mafia : Diplomatic Communication : Surviving a Bad Performance Review : Insufficient Retirement Funds as Immanent Problem of Neoliberal Regime : PseudoScience : Who Rules America : Neoliberalism  : The Iron Law of Oligarchy : Libertarian Philosophy

Quotes

War and Peace : Skeptical Finance : John Kenneth Galbraith :Talleyrand : Oscar Wilde : Otto Von Bismarck : Keynes : George Carlin : Skeptics : Propaganda  : SE quotes : Language Design and Programming Quotes : Random IT-related quotesSomerset Maugham : Marcus Aurelius : Kurt Vonnegut : Eric Hoffer : Winston Churchill : Napoleon Bonaparte : Ambrose BierceBernard Shaw : Mark Twain Quotes

Bulletin:

Vol 25, No.12 (December, 2013) Rational Fools vs. Efficient Crooks The efficient markets hypothesis : Political Skeptic Bulletin, 2013 : Unemployment Bulletin, 2010 :  Vol 23, No.10 (October, 2011) An observation about corporate security departments : Slightly Skeptical Euromaydan Chronicles, June 2014 : Greenspan legacy bulletin, 2008 : Vol 25, No.10 (October, 2013) Cryptolocker Trojan (Win32/Crilock.A) : Vol 25, No.08 (August, 2013) Cloud providers as intelligence collection hubs : Financial Humor Bulletin, 2010 : Inequality Bulletin, 2009 : Financial Humor Bulletin, 2008 : Copyleft Problems Bulletin, 2004 : Financial Humor Bulletin, 2011 : Energy Bulletin, 2010 : Malware Protection Bulletin, 2010 : Vol 26, No.1 (January, 2013) Object-Oriented Cult : Political Skeptic Bulletin, 2011 : Vol 23, No.11 (November, 2011) Softpanorama classification of sysadmin horror stories : Vol 25, No.05 (May, 2013) Corporate bullshit as a communication method  : Vol 25, No.06 (June, 2013) A Note on the Relationship of Brooks Law and Conway Law

History:

Fifty glorious years (1950-2000): the triumph of the US computer engineering : Donald Knuth : TAoCP and its Influence of Computer Science : Richard Stallman : Linus Torvalds  : Larry Wall  : John K. Ousterhout : CTSS : Multix OS Unix History : Unix shell history : VI editor : History of pipes concept : Solaris : MS DOSProgramming Languages History : PL/1 : Simula 67 : C : History of GCC developmentScripting Languages : Perl history   : OS History : Mail : DNS : SSH : CPU Instruction Sets : SPARC systems 1987-2006 : Norton Commander : Norton Utilities : Norton Ghost : Frontpage history : Malware Defense History : GNU Screen : OSS early history

Classic books:

The Peter Principle : Parkinson Law : 1984 : The Mythical Man-MonthHow to Solve It by George Polya : The Art of Computer Programming : The Elements of Programming Style : The Unix Hater’s Handbook : The Jargon file : The True Believer : Programming Pearls : The Good Soldier Svejk : The Power Elite

Most popular humor pages:

Manifest of the Softpanorama IT Slacker Society : Ten Commandments of the IT Slackers Society : Computer Humor Collection : BSD Logo Story : The Cuckoo's Egg : IT Slang : C++ Humor : ARE YOU A BBS ADDICT? : The Perl Purity Test : Object oriented programmers of all nations : Financial Humor : Financial Humor Bulletin, 2008 : Financial Humor Bulletin, 2010 : The Most Comprehensive Collection of Editor-related Humor : Programming Language Humor : Goldman Sachs related humor : Greenspan humor : C Humor : Scripting Humor : Real Programmers Humor : Web Humor : GPL-related Humor : OFM Humor : Politically Incorrect Humor : IDS Humor : "Linux Sucks" Humor : Russian Musical Humor : Best Russian Programmer Humor : Microsoft plans to buy Catholic Church : Richard Stallman Related Humor : Admin Humor : Perl-related Humor : Linus Torvalds Related humor : PseudoScience Related Humor : Networking Humor : Shell Humor : Financial Humor Bulletin, 2011 : Financial Humor Bulletin, 2012 : Financial Humor Bulletin, 2013 : Java Humor : Software Engineering Humor : Sun Solaris Related Humor : Education Humor : IBM Humor : Assembler-related Humor : VIM Humor : Computer Viruses Humor : Bright tomorrow is rescheduled to a day after tomorrow : Classic Computer Humor

The Last but not Least


Copyright © 1996-2016 by Dr. Nikolai Bezroukov. www.softpanorama.org was created as a service to the UN Sustainable Development Networking Programme (SDNP) in the author free time. This document is an industrial compilation designed and created exclusively for educational use and is distributed under the Softpanorama Content License.

The site uses AdSense so you need to be aware of Google privacy policy. You you do not want to be tracked by Google please disable Javascript for this site. This site is perfectly usable without Javascript.

Original materials copyright belong to respective owners. Quotes are made for educational purposes only in compliance with the fair use doctrine.

FAIR USE NOTICE This site contains copyrighted material the use of which has not always been specifically authorized by the copyright owner. We are making such material available to advance understanding of computer science, IT technology, economic, scientific, and social issues. We believe this constitutes a 'fair use' of any such copyrighted material as provided by section 107 of the US Copyright Law according to which such material can be distributed without profit exclusively for research and educational purposes.

This is a Spartan WHYFF (We Help You For Free) site written by people for whom English is not a native language. Grammar and spelling errors should be expected. The site contain some broken links as it develops like a living tree...

You can use PayPal to make a contribution, supporting development of this site and speed up access. In case softpanorama.org is down you can use the at softpanorama.info

Disclaimer:

The statements, views and opinions presented on this web page are those of the author (or referenced source) and are not endorsed by, nor do they necessarily reflect, the opinions of the author present and former employers, SDNP or any other organization the author may be associated with. We do not warrant the correctness of the information provided or its fitness for any purpose.

Last modified: December, 15, 2016