Skip to content

Changes

Page history
Update to release 2020.05.001 authored by Andreas Marek's avatar Andreas Marek
Hide whitespace changes
Inline Side-by-side
INSTALL.md
View page @ c9f9bb47
......@@ -2,110 +2,107 @@
## Preamble ##
This file provides documentation on how to build the *ELPA* library in **version ELPA-2019.11.001.rc1**.
This file provides documentation on how to build the *ELPA* library in **version ELPA-2020.05.001**.
With release of **version ELPA-2017.05.001** the build process has been significantly simplified,
which makes it easier to install the *ELPA* library.
The old, obsolete legacy API will be deprecated in the future !
Allready now, all new features of ELPA are only available with the new API. Thus, there
is no reason to keep the legacy API arround for too long.
The release ELPA 2018.11.001 was the last release, where the legacy API has been
enabled by default (and can be disabled at build time).
With release ELPA 2019.05.001 the legacy API is disabled by default, however,
can be still switched on at build time.
With this release ELPA 2019.11.001, the legacy API will be deprecated and not supported anymore.
With the release ELPA 2019.11.001, the legacy API has been deprecated and the support has been closed.
The release of ELPA 2019.11.001.rc1 does change the API and ABI compared to the release 2019.05.002, since
the legacy API has been droped.
The release of ELPA 2020.05.001 does change the API and ABI compared to the release 2019.11.001, since
the legacy API has been dropped.
## How to install *ELPA* ##
First of all, if you do not want to build *ELPA* yourself, and you run Linux,
it is worth having a look at the [*ELPA* webpage*] (http://elpa.mpcdf.mpg.de)
it is worth having a look at the [*ELPA* webpage*](http://elpa.mpcdf.mpg.de)
and/or the repositories of your Linux distribution: there exist
pre-build packages for a number of Linux distributions like Fedora,
Debian, and OpenSuse. More, will hopefully follow in the future.
If you want to build (or have to since no packages are available) *ELPA* yourself,
please note that *ELPA* is shipped with a typical "configure" and "make"
please note that *ELPA* is shipped with a typical `configure` and `make`
autotools procedure. This is the **only supported way** how to build and install *ELPA*.
If you obtained *ELPA* from the official git repository, you will not find
the needed configure script! You will have to create the configure scipt with autoconf.
the needed configure script! You will have to create the configure script with autoconf.
## (A): Installing *ELPA* as library with configure ##
*ELPA* can be installed with the build steps
- configure
- make
- make check | or make check CHECK_LEVEL=extended
- make install
- `configure`
- `make`
- `make check` | or `make check CHECK_LEVEL=extended`
- `make install`
Please look at configure --help for all available options.
Please look at `configure --help` for all available options.
An excerpt of the most important (*ELPA* specific) options reads as follows:
| configure option | description |
|:------------------------------------ |:----------------------------------------------------- |
| --enable-legacy-interface | build legacy API, will not be build as default |
| --enable-optional-argument-in-C-API | treat error arguments in C-API as optional |
| --enable-openmp | use OpenMP threading, default no. |
| --enable-redirect | for ELPA test programs, allow redirection of <br> stdout/stderr per MPI taks in a file <br> (useful for timing), default no. |
| --enable-single-precision | build with single precision version |
| --disable-timings | more detailed timing, default yes <br> **If disabled some features like autotune will <br> not work anymmore !** |
| --disable-band-to-full-blocking | build ELPA2 with blocking in band_to_full <br> (default:enabled) |
| --disable-mpi-module | do not use the Fortran MPI module, <br> get interfaces by 'include "mpif.h') |
| --disable-generic | do not build GENERIC kernels, default: enabled |
| --enable-sparc64 | do not build SPARC64 kernels, default: disabled |
| --disable-sse | do not build SSE kernels, default: enabled |
| --disable-sse-assembly | do not build SSE_ASSEMBLY kernels, default: enabled |
| --disable-avx | do not build AVX kernels, default: enabled |
| --disable-avx2 | do not build AVX2 kernels, default: enabled |
| --enable-avx512 | build AVX512 kernels, default: disabled |
| --enable-gpu | build GPU kernels, default: disabled |
| --enable-bgp | build BGP kernels, default: disabled |
| --enable-bgq | build BGQ kernels, default: disabled |
| --with-mpi=[yes|no] | compile with MPI. Default: yes |
| --with-cuda-path=PATH | prefix where CUDA is installed [default=auto] |
| --with-cuda-sdk-path=PATH | prefix where CUDA SDK is installed [default=auto] |
| --with-GPU-compute-capability=VALUE | use compute capability VALUE for GPU version, <br> default: "sm_35" |
| --with-fixed-real-kernel=KERNEL | compile with only a single specific real kernel. |
| --with-fixed-complex-kernel=KERNEL | compile with only a single specific complex kernel. |
| --with-gpu-support-only | Compile and always use the GPU version |
| --with-likwid=[yes|no|PATH] | use the likwid tool to measure performance (has an performance impact!), default: no |
| --with-default-real-kernel=KERNEL | set the real kernel KERNEL as default |
| --with-default-complex-kernel=KERNEL| set the compplex kernel KERNEL as default |
| --enable-scalapack-tests | build SCALAPACK test cases for performance <br> omparison, needs MPI, default no. |
| --enable-autotuning | enables autotuning functionality, default yes |
| --enable-c-tests | enables the C tests for elpa, default yes |
| --disable-assumed-size | do NOT use assumed-size Fortran arrays. default use |
| --enable-scalapack-tests | build also ScalaPack tests for performance comparison; needs MPI |
| --disable-Fortran2008-features | disable Fortran 2008 if compiler does not support it |
| --enable-pyhton | build and install python wrapper, default no |
| --enable-python-tests | enable python tests, default no. |
| --enable-skew-symmetric-support | enable support for real valued skew-symmetric matrices |
| --enable-store-build-config | stores the build config in the library object |
| --64bit-integer-math-support | assumes that BLAS/LAPACK/SCALAPACK use 64bit integers (experimentatl) |
| --64bit-integer-mpi-support | assumes that MPI uses 64bit integers (experimental) |
| --heterogenous-cluster-support | allows ELPA to run on clusters of nodes with different Intel CPUs (experimental) |
| `--enable-legacy-interface` | build legacy API, will not be build as default |
| `--enable-optional-argument-in-C-API` | treat error arguments in C-API as optional |
| `--enable-openmp` | use OpenMP threading, default no. |
| `--enable-redirect` | for ELPA test programs, allow redirection of <br> stdout/stderr per MPI taks in a file <br> (useful for timing), default no. |
| `--enable-single-precision` | build with single precision version |
| `--disable-timings` | more detailed timing, default yes <br> **If disabled some features like autotune will <br> not work anymmore !** |
| `--disable-band-to-full-blocking` | build ELPA2 with blocking in band_to_full <br> (default:enabled) |
| `--disable-mpi-module` | do not use the Fortran MPI module, <br> get interfaces by 'include "mpif.h') |
| `--disable-generic` | do not build GENERIC kernels, default: enabled |
| `--enable-sparc64` | do not build SPARC64 kernels, default: disabled |
| `--disable-sse` | do not build SSE kernels, default: enabled |
| `--disable-sse-assembly` | do not build SSE_ASSEMBLY kernels, default: enabled |
| `--disable-avx` | do not build AVX kernels, default: enabled |
| `--disable-avx2` | do not build AVX2 kernels, default: enabled |
| `--enable-avx512` | build AVX512 kernels, default: disabled |
| `--enable-gpu` | build GPU kernels, default: disabled |
| `--enable-bgp` | build BGP kernels, default: disabled |
| `--enable-bgq` | build BGQ kernels, default: disabled |
| `--with-mpi=[yes|no]` | compile with MPI. Default: yes |
| `--with-cuda-path=PATH` | prefix where CUDA is installed [default=auto] |
| `--with-cuda-sdk-path=PATH` | prefix where CUDA SDK is installed [default=auto] |
| `--with-GPU-compute-capability=VALUE` | use compute capability VALUE for GPU version, <br> default: "sm_35" |
| `--with-fixed-real-kernel=KERNEL` | compile with only a single specific real kernel. |
| `--with-fixed-complex-kernel=KERNEL` | compile with only a single specific complex kernel. |
| `--with-gpu-support-only` | Compile and always use the GPU version |
| `--with-likwid=[yes|no|PATH]` | use the likwid tool to measure performance (has an performance impact!), default: no |
| `--with-default-real-kernel=KERNEL` | set the real kernel KERNEL as default |
| `--with-default-complex-kernel=KERNEL`| set the compplex kernel KERNEL as default |
| `--enable-scalapack-tests` | build SCALAPACK test cases for performance <br> omparison, needs MPI, default no. |
| `--enable-autotune-redistribute-matrix` | EXPERIMENTAL FEATURE; NOT FULLY SUPPORTED YET: Allows ELPA during autotuning to re-distribute the matrix to find the best (ELPA internal) block size for block-cyclic distribution (Needs Scalapack functionality |
| `--enable-autotuning` | enables autotuning functionality, default yes |
| `--enable-c-tests` | enables the C tests for elpa, default yes |
| `--disable-assumed-size` | do NOT use assumed-size Fortran arrays. default use |
| `--enable-scalapack-tests` | build also ScalaPack tests for performance comparison; needs MPI |
| `--disable-Fortran2008-features` | disable Fortran 2008 if compiler does not support it |
| `--enable-pyhton` | build and install python wrapper, default no |
| `--enable-python-tests` | enable python tests, default no. |
| `--enable-skew-symmetric-support` | enable support for real valued skew-symmetric matrices |
| `--enable-store-build-config` | stores the build config in the library object |
| `--64bit-integer-math-support` | assumes that BLAS/LAPACK/SCALAPACK use 64bit integers (experimentatl) |
| `--64bit-integer-mpi-support` | assumes that MPI uses 64bit integers (experimental) |
| `--heterogenous-cluster-support` | allows ELPA to run on clusters of nodes with different Intel CPUs (experimental) |
We recommend that you do not build ELPA in its main directory but that you use it
in a sub-directory:
```
mkdir build
cd build
../configure [with all options needed for your system, see below]
```
In this way, you have a clean separation between original *ELPA* source files and the compiled
object files
Please note, that it is necessary to set the **compiler options** like optimisation flags etc.
for the Fortran and C part.
For example sth. like this is a usual way: ./configure FCFLAGS="-O2 -mavx" CFLAGS="-O2 -mavx"
For example sth. like this is a usual way: `./configure FCFLAGS="-O2 -mavx" CFLAGS="-O2 -mavx"`
For details, please have a look at the documentation for the compilers of your choice.
**Note** that most kernels can only be build if the correct compiler flags for this kernel (e.g. AVX-512)
......@@ -118,7 +115,7 @@ It is possible to build the *ELPA* library with or without MPI support.
Normally *ELPA* is build with MPI, in order to speed-up calculations by using distributed
parallelisation over several nodes. This is, however, only reasonably if the programs
calling the *ELPA* library are already MPI parallized, and *ELPA* can use the same
calling the *ELPA* library are already MPI parallelized, and *ELPA* can use the same
block-cyclic distribution of data as in the calling program.
Programs which do not support MPI parallelisation can still make use of the *ELPA* library if it
......@@ -126,7 +123,7 @@ has also been build without MPI support.
If you want to build *ELPA* with MPI support, please have a look at "A) Setting of MPI compiler and libraries".
For builds without MPI support, please have a look at "B) Building *ELPA* without MPI support".
**NOTE** that if *ELPA* is build without MPI support, it will be serial unless the OpenMP parallization is
**NOTE** that if *ELPA* is build without MPI support, it will be serial unless the OpenMP parallelization is
explicitely enabled.
Please note, that it is absolutely supported that both versions of the *ELPA* library are build
......@@ -138,14 +135,18 @@ In the standard case *ELPA* needs a MPI compiler and MPI libraries. The configur
will try to set this by itself. If, however, on the build system the compiler wrapper
cannot automatically found, it is recommended to set it by hand with a variable, e.g.
```
configure FC=mpif90
```
In some cases, on your system different MPI libraries and compilers are installed. Then it might happen
that during the build step an error like "no module mpi" or "cannot open module mpi" is given.
You can disable that the *ELPA* library uses a MPI modules (and instead uses MPI header files) by
adding
```
--disable-mpi-module
```
to the configure call.
......@@ -156,18 +157,22 @@ Please continue reading at "C) Enabling GPU support"
If you want to build *ELPA* without MPI support, add
```
--with-mpi=no
```
to your configure call.
You have to specify which compilers should be used with e.g.,
```
configure FC=gfortran --with-mpi=no
```
**DO NOT specify a MPI compiler here!**
Note, that the installed *ELPA* library files will be suffixed with
"_onenode", in order to discriminate this build from possible ones with MPI.
`_onenode`, in order to discriminate this build from possible ones with MPI.
Please continue reading at "C) Enabling GPU support"
......@@ -181,13 +186,17 @@ For GPU support, NVIDIA GPUs with compute capability >= 3.5 are needed.
GPU support is set with
```
--enable-gpu
```
It might be necessary to also set the options (please see configure --help)
```
--with-cuda-path
--with-cuda-sdk-path
--with-GPU-compute-capability
```
Please continue reading at "D) Enabling OpenMP support".
......@@ -246,21 +255,24 @@ and *SCALAPACK* implementation from *Intel's MKL* library.
Together with the Intel Fortran Compiler the call to configure might then look like:
```
configure SCALAPACK_LDFLAGS="-L$MKL_HOME/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential \
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -Wl,-rpath,$MKL_HOME/lib/intel64" \
SCALAPACK_FCFLAGS="-L$MKL_HOME/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential \
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -I$MKL_HOME/include/intel64/lp64"
```
and for *INTEL MKL* together with *GNU GFORTRAN* :
```
configure SCALAPACK_LDFLAGS="-L$MKL_HOME/lib/intel64 -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential \
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -Wl,-rpath,$MKL_HOME/lib/intel64" \
SCALAPACK_FCFLAGS="-L$MKL_HOME/lib/intel64 -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential \
-lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -I$MKL_HOME/include/intel64/lp64"
```
Please, for the correct link-line refer to the documentation of the correspondig library. In case of *Intel's MKL* we
suggest the [Intel Math Kernel Library Link Line Advisor] (https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor).
suggest the [Intel Math Kernel Library Link Line Advisor](https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor).
### Choice of ELPA2 compute kernels ###
......@@ -271,14 +283,17 @@ others are disabled by default and must be enabled if they are wanted.
One can enable "kernel classes" by setting e.g.
```
--enable-avx2
```
This will try to build all the AVX2 kernels. Please see configure --help for all options
With
```
--disable-avx2
```
one chan choose not to build the AVX2 kernels.
......@@ -289,8 +304,8 @@ It is possible to build *ELPA* with as many kernels as desired, the user can the
kernels should be used.
It this is not desired, it is possible to build *ELPA* with only one (not necessary the same) kernel for the
real and complex valued case, respectively. This can be done with the "--with-fixed-real-kernel=NAME" or
"--with-fixed-complex-kernel=NAME" configure options. For details please do a "configure --help"
real and complex valued case, respectively. This can be done with the `--with-fixed-real-kernel=NAME` or
`--with-fixed-complex-kernel=NAME` configure options. For details please do a "configure --help"
#### Cross compilation ####
......@@ -325,13 +340,15 @@ AVX-2 instructions this will lead to a crash.
One can avoid this unfortunate situation by disabling instructions set which are _not_ supported on the target system.
In the case above, setting
```
--disable-avx2
```
during build, will remdy this problem.
### Doxygen documentation ###
A doxygen documentation can be created with the "--enable-doxygen-doc" configure option
A doxygen documentation can be created with the `--enable-doxygen-doc` configure option
### Some examples ###
......@@ -345,22 +362,24 @@ with GNU compiler for the C part.
Remarks:
- you have to know the name of the Intel Fortran compiler wrapper
- you do not have to specify a C compiler (with CC); GNU C compiler is recognized automatically
- you should specify compiler flags for Intel Fortran compiler; in the example only "-O3 -xAVX2" is set
- you should specify compiler flags for Intel Fortran compiler; in the example only `-O3 -xAVX2` is set
- you should be careful with the CFLAGS, the example shows typical flags
```
FC=mpi_wrapper_for_intel_Fortran_compiler CC=mpi_wrapper_for_gnu_C_compiler ./configure FCFLAGS="-O3 -xAVX2" CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" --enable-option-checking=fatal SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64"
```
2. Building with GNU Fortran compiler and GNU C compiler:
Remarks:
- you have to know the name of the GNU Fortran compiler wrapper
- you DO have to specify a C compiler (with CC); GNU C compiler is recognized automatically
- you should specify compiler flags for GNU Fortran compiler; in the example only "-O3 -march=native -mavx2 -mfma" is set
- you should specify compiler flags for GNU Fortran compiler; in the example only `-O3 -march=native -mavx2 -mfma` is set
- you should be careful with the CFLAGS, the example shows typical flags
```
FC=mpi_wrapper_for_gnu_Fortran_compiler CC=mpi_wrapper_for_gnu_C_compiler ./configure FCFLAGS="-O3 -march=native -mavx2 -mfma" CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" --enable-option-checking=fatal SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64"
```
2. Building with Intel Fortran compiler and Intel C compiler:
......