Commit bc9a3d07 authored by Andreas Marek's avatar Andreas Marek

Creating of ELPA_development_version_OpenMP

Based on the ELPA 2013.08.001 a development version for ELPA OpenMP
has been created
parent 50a000db
Licensing and copyright terms for the ELPA library:
ELPA Consortium (2011)
****
Copyright of the original code rests with the authors inside the ELPA
consortium. The copyright of any additional modifications shall rest
with their original authors, but shall adhere to the licensing terms
set forth below.
****
The code is distributed under the terms of the GNU Lesser General Public
License version 3 (LGPL). The full text can be found in the file "lgpl.txt"
in this repository. "lgpl.txt" makes reference to the GPL v3, which can also
be found in this repository ("gpl.txt").
****
ELPA reflects a substantial effort on the part of the original
ELPA consortium, and we ask you to respect the spirit of the
license that we chose: i.e., please contribute any changes you
may have back to the original ELPA library distribution, and keep
any derivatives of ELPA under the same license that we chose for
the original distribution, the GNU Lesser General Public License.
When in doubt, talk to us. What we would like to ensure is that the ELPA
code can be used as needed, while providing a strong incentive for
others to contribute their modifications back to the original development.
****
This diff is collapsed.
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6. Revised Versions of the GNU Lesser General Public License.
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How to install ELPA:
----------------------
ELPA is shipped with a typical "configure" and "make" procedure. It is
recommended to use this way to install ELPA, see (A). If you do not want to
install ELPA as library, but to include it in your source code, please refer
to point (B)
you can find a
"Makefile.example" in ./test, to see how this is done. Please distibute then
all files of ELPA with your code.
(A): Installing ELPA as library with configure
===================================================
The configure installation is best done in four steps
1) run configure:
Check the available options with "configure --help".
ELPA is shipped with several different versions of the
elpa2-kernel, each optimized and tuned for a different
architecture. Since, at the moment we do not want to
define a default, which works but maybe with less then
the optimal performance, it is MANDATORY that you choose
(real and complex kernels) for your system, via the
"--with-..." option. For hints which kernels might be best
for you, please refer to the file
"./src/elpa2_kernels/README_elpa2_kernels.txt".
Please point to your blacs/scalapack installation and the
linkline with the variables "BLACS_LDFLAGS" and "BLACS_FCFLAGS".
"BLACS_LDFLAGS" should then contain the correct linkline for your
blacs/scalapack installation and "BLACS_FCFLAGS" the include path
and any other flags you need at compile time.
It is recommended that you use the "rpath functionality" in the linkline,
otherwise it will be necessary to update the LD_LIBRARY_PATH environment
variable.
You can either specify your own builds of lapack/blacs/scalapack
or use specialized Vendor packages, e.g. if available you can use
Intel's MKL. If you do not set these variables ELPA will not be
build!
Please set the optimisation that you would like with the
variable "FCFLAGS", "CFLAGS", and "CXXFLAGS", e.g. FCFLAGS="-O3 -xAVX".
For some elpa2-kernels, it is MANDATORY to set a few options,
please see "./src/elpa2_kernels/README_elpa2_kernels.txt".
Set the "prefix" - flag, if you wish another installation location than
the default "/usr/local/".
Note, that at the moment we do not officially support "cross compilation"
allthough it should work.
2) run "make"
3) run "make check"
a simple test of ELPA is done. At the moment the usage of "mpiexec"
is required. If this is not possible at your system, you can run the
binaries "test_real", "test_real2", "test_complex", and "test_complex2"
yourself. At the moment the tests check whether the residual and the
orthogonality of the found eigenvectors are lower than a threshold of
5e-12. If this test fails, or if you believe the threshold should be
even lower, please talk to us.
4) run "make install"
Note that a pckconfig file for ELPA is produced. You should then be
able to link the ELPA library to your own applications.
B) Installing ELPA without the autotools procedure
===================================================
You can find an example makefile "Makefile.example" in "./test",
to see how you can use ELPA directly in your code, and not as library.
If you do so, please distibute then all files of ELPA with your code.
However, this is not the recommended way for several reasons:
- from the last release, ELPA has grown substantially in performance
optimizations but also complexity. The simple "just use elpa source
files in your code" approach is becoming more and more difficult.
- you still have to choose an elpa2-kernel (see at (A)). Getting them
build from hand might be tedious.
- the file elpa2.F90 uses preprocessor defines for the different kernels.
you will have to do this by hand, if you do not use the autotools
infrastructure.
How to use ELPA:
-----------------
Using ELPA should be quite simple. It is similiar to ScalaPack but the API
is different. See the examples in the directory "./test". There is shown how
to evoke ELPA from a Fortran code.
If you installed ELPA with the build procedure a pk-config file is produced,
which will tell you how to link against ELPA.
ACLOCAL_AMFLAGS = ${ACLOCAL_FLAGS} -I m4
AM_FCFLAGS = @AM_FCFLAGS@ @FC_MODINC@modules @FC_MODOUT@modules
AM_LDFLAGS = @AM_LDFLAGS@ @BLACS_LDFLAGS@
BLACS_LDFLAGS = @BLACS_LDFLAGS@
# libelpa
lib_LTLIBRARIES = libelpa.la
##rule to produce fortran config file:
#config_f90.h: ./config.h
# grep "^#define" ./config.h > $@
libelpa_la_SOURCES = src/elpa1.f90 src/elpa2.F90
if WITH_GENERIC_SIMPLE
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_complex_simple.f90 \
src/elpa2_kernels/elpa2_kernels_real_simple.f90
endif
if WITH_GENERIC
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_complex.f90 \
src/elpa2_kernels/elpa2_kernels_real.f90
endif
if WITH_BGP
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_real_bgp.f90 \
src/elpa2_kernels/elpa2_kernels_complex.f90
endif
if WITH_BGQ
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_real_bgq.f90 \
src/elpa2_kernels/elpa2_kernels_complex.f90
endif
if WITH_SSE_AS
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_asm_x86_64.s
endif
if WITH_AVX_SANDYBRIDGE
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_real_sse-avx_2hv.c \
src/elpa2_kernels/elpa2_kernels_complex_sse-avx_1hv.cpp
endif
if WITH_AMD_BULLDOZER
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_real_sse-avx_4hv.c \
src/elpa2_kernels/elpa2_kernels_real_sse-avx_2hv.c \
src/elpa2_kernels/elpa2_kernels_complex_sse-avx_1hv.cpp
endif
if WITH_AVX_COMPLEX_BLOCK1
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_complex_sse-avx_1hv.cpp
endif
if WITH_AVX_COMPLEX_BLOCK2
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_complex_sse-avx_2hv.cpp \
src/elpa2_kernels/elpa2_kernels_complex_sse-avx_1hv.cpp
endif
if WITH_AVX_REAL_BLOCK2
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_real_sse-avx_2hv.c
endif
if WITH_AVX_REAL_BLOCK4
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_real_sse-avx_4hv.c
endif
if WITH_AVX_REAL_BLOCK6
libelpa_la_SOURCES += src/elpa2_kernels/elpa2_kernels_real_sse-avx_6hv.c
endif
libelpa_la_LDFLAGS = -version-info $(ELPA_SO_VERSION)
# install any .mod files in the include/ dir
elpa_includedir = $(includedir)/elpa
nobase_elpa_include_HEADERS = $(wildcard modules/*)
# other files to distribute
filesdir = $(datarootdir)
files_DATA = \
test/read_real.f90 \
test/read_real_gen.f90 \
test/test_complex2.f90 \
test/test_complex.f90 \
test/test_complex_gen.f90 \
test/test_real2.f90 \
test/test_real.f90 \
test/test_real_gen.f90
# pkg-config stuff
pkgconfigdir = $(libdir)/pkgconfig
pkgconfig_DATA = elpa.pc
# test programs
noinst_bindir = $(abs_top_builddir)
noinst_bin_PROGRAMS = test_real test_real2 test_complex test_complex2
test_real_SOURCES = test/test_real.f90
test_real_LDADD = libelpa.la
test_real2_SOURCES = test/test_real2.f90
test_real2_LDADD = libelpa.la
test_complex_SOURCES = test/test_complex.f90
test_complex_LDADD = libelpa.la
test_complex2_SOURCES = test/test_complex2.f90
test_complex2_LDADD = libelpa.la
check_SCRIPTS = test_real.sh test_real2.sh test_complex.sh test_complex2.sh
TESTS = $(check_SCRIPTS)
test_real.sh:
echo "mpiexec -n 2 ./test_real > /dev/null 2>&1" > test_real.sh
chmod +x test_real.sh
test_real2.sh:
echo "mpiexec -n 2 ./test_real2 > /dev/null 2>&1" > test_real2.sh
chmod +x test_real2.sh
test_complex.sh:
echo "mpiexec -n 2 ./test_complex > /dev/null 2>&1" > test_complex.sh
chmod +x test_complex.sh
test_complex2.sh:
echo "mpiexec -n 2 ./test_complex2 > /dev/null 2>&1" > test_complex2.sh
chmod +x test_complex2.sh
CLEANFILES = test_real.sh test_real2.sh test_complex.sh test_complex2.sh
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Welcome to the git-based distribution of the ELPA eigensolver library.
If you are reading this file, you have obtained the ELPA library
through the git repository that hosts the source code and also allows
you to contribute improvements to the project if necessary.
In your use of ELPA, please respect the copyright restrictions
found below and in the "COPYING" directory in this repository. In a
nutshell, if you make improvements to ELPA, copyright for such
improvements remains with you, but we request that you relicense any
such improvements under the same exact terms of the (modified) LGPL v3
that we are using here. Please do not simply absorb ELPA into your own
project and then redistribute binary-only without making your exact
version of the ELPA source code (unmodified or MODIFIED) available as
well.
*** Citing:
A description of some algorithms present in ELPA can be found in:
T. Auckenthaler, V. Blum, H.-J. Bungartz, T. Huckle, R. Johanni,
L. Kr\"amer, B. Lang, H. Lederer, and P. R. Willems,
"Parallel solution of partial symmetric eigenvalue problems from
electronic structure calculations",
Parallel Computing 37, 783-794 (2011).
doi:10.1016/j.parco.2011.05.002.
Please cite this paper when using ELPA. We also intend to publish an
overview description of the ELPA library as such, and ask you to
make appropriate reference to that as well, once it appears.
*** Copyright:
Copyright of the original code rests with the authors inside the ELPA
consortium. The code is distributed under the terms of the GNU Lesser General
Public License version 3 (LGPL).
Please also note the express "NO WARRANTY" disclaimers in the GPL.
Please see the file "COPYING" for details, and the files "gpl.txt" and
"lgpl.txt" for further information.
*** Using ELPA:
ELPA is designed to be compiled (Fortran) on its own, to be later
linked to your own application. In order to use ELPA, you must still
have a set of separate libraries that provide
- Basic Linear Algebra Subroutines (BLAS)
- Lapack routines
- Basic Linear Algebra Communication Subroutines (BLACS)
- Scalapack routines
- a working MPI library
Appropriate libraries can be obtained and compiled separately on many
architectures as free software. Alternatively, pre-packaged libraries
are usually available from any HPC proprietary compiler vendors.
For example, Intel's ifort compiler contains the "math kernel library"
(MKL), providing BLAS/Lapack/BLACS/Scalapack functionality. (except on
Mac OS X, where the BLACS and Scalapack part must still be obtained
and compiled separately).
A very usable general-purpose MPI library is OpenMPI (ELPA was tested
with OpenMPI 1.4.3 for example). Intel MPI seems to be a very well
performing option on Intel platforms.
Examples of how to use ELPA are included in the accompanying
test_*.f90 subroutines in the "test" directory. An example makefile
"Makefile.example" is also included as a minimal example of how to
build and link ELPA to any other piece of code. In general, however,
we suggest to use the build environment in order to install ELPA
as library to your system.
*** Structure of this repository:
* README file - this file. Please also consult the ELPA Wiki, and
consider adding any useful information that you may have.
* COPYING directory - the copyright and licensing information for ELPA.
* src directory - contains all the files that are needed for the
actual ELPA subroutines. If you are attempting to use ELPA in your
own application, these are the files which you need.
- elpa1.f90 contains routines for the one-stage solver,
The 1 stage solver (elpa1.f90) can be used standalone without elpa2.
- elpa2.f90 - ADDITIONAL routines needed for the two-stage solver
elpa2.f90 requires elpa1.f90 and a version of elpa2_kernels.f90, so
always compile them together.
- elpa2_kernels.f90 - optimized linear algebra kernels for ELPA.
This file is a generic version of optimized linear algebra kernels
for use with the ELPA library. The standard elpa2_kernels.f90 runs
on every platform but it is optimized for the Intel SSE instruction
set. Best perfomance is achieved with the Intel ifort compiler and
compile flags -O3 -xSSE4.2
For optimum performance on special architectures, you may wish to
investigate whether hand-tuned versions of this file give additional
gains. If so, simply remove elpa2_kernels.f90 from your compilation
and replace with the version of your choice. It would be great if
you could contribute such hand-tuned versions back to the
repository. (LGPL requirement for redistribution holds in any case)
- elpa2_kernels_bg.f90
Example of optimized ELPA kernels for the BlueGene/P
architecture. Use instead of the standard elpa2_kernels.f90
file. elpa2_kernels_bg.f90 contains assembler instructions for the
BlueGene/P processor which IBM's xlf Fortran compiler can handle.
* test directory
- Contains the Makefile that demonstrates how to compile and link to
the ELPA routines
- All files starting with test_... are for demonstrating the use
of the elpa library (but not needed for using it).
- All test programs solve a eigenvalue problem and check the correctnes
of the result by evaluating || A*x - x*lamba || and checking the
orthogonality of the eigenvectors
test_real Real eigenvalue problem, 1 stage solver
test_real_gen Real generalized eigenvalue problem, 1 stage solver
test_complex Complex eigenvalue problem, 1 stage solver
test_complex_gen Complex generalized eigenvalue problem, 1 stage solver
test_real2 Real eigenvalue problem, 2 stage solver
test_complex2 Complex eigenvalue problem, 2 stage solver
- There are two programs which read matrices from a file, solve the
eigenvalue problem, print the eigenvalues and check the correctness
of the result (all using elpa1 only)
read_real for the real eigenvalue problem
read_real_gen for the real generalized eigenvalue problem
A*x - B*x*lambda = 0
read_real has to be called with 1 command line argument (the file
containing the matrix). The file must be in ASCII (formatted) form.
read_real_gen has to be called with 3 command line arguments. The
first argument is either 'asc' or 'bin' (without quotes) and
determines the format of the following files. 'asc' refers to ASCII
(formatted) and 'bin' to binary (unformatted). Command line
arguments 2 and 3 are the names of the files which contain matrices
A and B.
The structure of the matrix files for read_real and read_real_gen
depends on the format of the files:
* ASCII format (both read_real and read_real_gen):
The files must contain the following lines:
- 1st line containing the matrix size
- then following the upper half of the matrix in column-major
(i.e. Fortran) order, one number per line:
a(1,1)
a(1,2)
a(2,2)
...
a(1,i)
...
a(i,i)
...
a(1,n)
...
a(n,n)
* Binary format (read_real_gen only):
The files must contain the following records:
- 1st record: matrix size (type integer)
- 2nd record: a(1,1)
- 3rd record: a(1,2) a(2,2)
- ...
- ... a(1,i) ... a(i,i)
- ...
- ... a(1,n) ... a(n,n)
The type of the matrix elements a(i,j) is real*8.
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