INSTALL.md 19 KB
Newer Older
Andreas Marek's avatar
Andreas Marek committed
1
# Installation guide for the *ELPA* library#
2

3
## Preamble ##
4

5
This file provides documentation on how to build the *ELPA* library in **version ELPA-2019.05.001.rc2**.
6
With release of **version ELPA-2017.05.001** the build process has been significantly simplified,
7
which makes it easier to install the *ELPA* library.
8

9 10 11 12
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.

13
The release ELPA 2018.11.001 was the last release, where the legacy API has been
14
enabled by default (and can be disabled at build time).
15
With release ELPA 2019.05.001 the legacy API is disabled by default, however,
16
can be still switched on at build time.
17
Most likely with the release ELPA 2019.11.001 the legacy API will be deprecated and not supported anymore.
18

19
The release of ELPA 2019.05.001.rc1 changes the ABI and API, since it allows to also build the C-functions with optional error arguments
20

Andreas Marek's avatar
Andreas Marek committed
21
## How to install *ELPA* ##
22 23 24 25 26 27 28 29 30 31 32

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)
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"
autotools procedure. This is the **only supported way** how to build and install *ELPA*.

Andreas Marek's avatar
Andreas Marek committed
33

34
If you obtained *ELPA* from the official git repository, you will not find
35
the needed configure script! You will have to create the configure scipt with autoconf.
36 37


Andreas Marek's avatar
Andreas Marek committed
38
## (A): Installing *ELPA* as library with configure ##
39 40 41 42

*ELPA* can be installed with the build steps
- configure
- make
Andreas Marek's avatar
Andreas Marek committed
43
- make check   | or make check CHECK_LEVEL=extended
44 45 46 47
- make install

Please look at configure --help for all available options.

48 49
An excerpt of the most important (*ELPA* specific) options reads as follows:

Andreas Marek's avatar
Andreas Marek committed
50 51
| configure option                     | description                                           |
|:------------------------------------ |:----------------------------------------------------- |
52 53
|  --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            |
Andreas Marek's avatar
Andreas Marek committed
54 55 56 57 58 59 60
|  --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        |
61
|  --enable-sparc64                    | do not build SPARC64 kernels, default: disabled        |
Andreas Marek's avatar
Andreas Marek committed
62 63 64 65 66 67 68 69 70 71 72 73 74 75 76
|  --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                |
77 78 79
|  --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             |
Andreas Marek's avatar
Andreas Marek committed
80 81 82
|  --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             |
83 84 85 86 87
|  --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.                      |
88

89

90
We recommend that you do not build ELPA in its main directory but that you use it
91 92 93 94 95 96 97 98 99 100
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

101 102
Please note, that it is necessary to set the **compiler options** like optimisation flags etc.
for the Fortran and C part.
103
For example sth. like this is a usual way: ./configure FCFLAGS="-O2 -mavx" CFLAGS="-O2 -mavx"
104 105
For details, please have a look at the documentation for the compilers of your choice.

Andreas Marek's avatar
Andreas Marek committed
106 107 108
**Note** that most kernels can only be build if the correct compiler flags for this kernel (e.g. AVX-512)
have been enabled.

109

110 111
### Choice of building with or without MPI ###

112
It is possible to build the *ELPA* library with or without MPI support.
113 114 115 116 117 118 119 120 121 122 123

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
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
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".
Andreas Marek's avatar
Andreas Marek committed
124 125
**NOTE** that if *ELPA* is build without MPI support, it will be serial unless the OpenMP parallization is
explicitely enabled.
126 127

Please note, that it is absolutely supported that both versions of the *ELPA* library are build
128
and installed in the same directory.
129

130
#### A) Setting of MPI compiler and libraries ####
131 132

In the standard case *ELPA* needs a MPI compiler and MPI libraries. The configure script
133 134 135 136 137
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

138 139
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.
Andreas Marek's avatar
Andreas Marek committed
140
You can disable that the  *ELPA* library uses a MPI modules (and instead uses MPI header files) by
141 142 143 144 145 146 147 148 149
adding

--disable-mpi-module

to the configure call.

Please continue reading at "C) Enabling GPU support"


150
#### B) Building *ELPA* without MPI support ####
151 152 153

If you want to build *ELPA* without MPI support, add

Andreas Marek's avatar
Andreas Marek committed
154
--with-mpi=no
155 156 157

to your configure call.

158
You have to specify which compilers should be used with e.g.,
159

Andreas Marek's avatar
Andreas Marek committed
160
configure FC=gfortran --with-mpi=no
161

Andreas Marek's avatar
Andreas Marek committed
162
**DO NOT specify a MPI compiler here!**
163

164 165
Note, that the installed *ELPA* library files will be suffixed with
"_onenode", in order to discriminate this build from possible ones with MPI.
166

167 168 169

Please continue reading at "C) Enabling GPU support"

170
### Enabling GPU support ###
171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189

The *ELPA* library can be build with GPU support. If *ELPA* is build with GPU
support, users can choose at RUNTIME, whether to use the GPU version or not.

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".


190
### Enabling OpenMP support ###
191 192 193 194 195 196 197

The *ELPA* library can be build with OpenMP support. This can be support of hybrid
MPI/OpenMP parallelization, since *ELPA* is build with MPI support (see A ) or only
shared-memory parallization, since *ELPA* is build without MPI support (see B).

To enable OpenMP support, add

198
--enable-openmp
199 200 201 202 203 204

as configure option.

Note that as in case with/without MPI, you can also build and install versions of *ELPA*
with/without OpenMP support at the same time.

205
However, the GPU choice at runtime is not compatible with OpenMP support.
206 207 208 209

Please continue reading at "E) Standard libraries in default installation paths".


210
### Standard libraries in default installation paths ###
211 212

In order to build the *ELPA* library, some (depending on the settings during the
213
configure step) libraries are needed.
214 215

Typically these are:
216 217 218 219 220 221 222
  - Basic Linear Algebra Subroutines (BLAS)                   (always needed)
  - Lapack routines                                           (always needed)
  - Basic Linear Algebra Communication Subroutines (BLACS)    (only needed if MPI support was set)
  - Scalapack routines                                        (only needed if MPI support was set)
  - a working MPI library                                     (only needed if MPI support was set)
  - a working OpenMP library                                  (only needed if OpenMP support was set)
  - a working CUDA/cublas library                             (only needed if GPU support was set)
223 224

If the needed library are installed on the build system in standard paths (e.g. /usr/lib64)
225
in the most cases the *ELPA* configure step will recognize the needed libraries
226 227
automatically. No setting of any library paths should be necessary.

228 229 230 231
If your configure steps finish succcessfully, please continue at "G) Choice of ELPA2 compute kernels".
If your configure step aborts, or you want to use libraries in non standard paths please continue at
"F) Non standard paths or non standard libraries".

232
### Non standard paths or non standard libraries ###
233 234 235

If standard libraries are on the build system either installed in non standard paths, or
special non standard libraries (e.g. *Intel's MKL*) should be used, it might be necessary
236
to specify the appropriate link-line with the **SCALAPACK_LDFLAGS** and **SCALAPACK_FCFLAGS**
237 238
variables.

239
For example, due to performance reasons it might be benefical to use the *BLAS*, *BLACS*, *LAPACK*,
240 241
and *SCALAPACK* implementation from *Intel's MKL* library.

242
Together with the Intel Fortran Compiler the call to configure might then look like:
243 244 245 246 247 248

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"

249
and for *INTEL MKL* together with *GNU GFORTRAN* :
250 251 252 253 254 255 256 257

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
258
suggest the [Intel Math Kernel Library Link Line Advisor] (https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor).
259 260


261
### Choice of ELPA2 compute kernels ###
262

263 264 265
ELPA 2stage can be used with different implementations of compute intensive kernels, which are architecture dependent.
Some kernels (all for x86_64 architectures) are enabled by default (and must be disabled if you do not want them),
others are disabled by default and must be enabled if they are wanted.
266

267 268 269
One can enable "kernel classes" by setting e.g.

--enable-avx2 
270

271

272
This will try to build all the AVX2 kernels. Please see configure --help for all options
273

274 275 276 277 278 279 280
With

--disable-avx2

one chan choose not to build the AVX2 kernels.


281
During the configure step all possible kernels will be printed, and whether they will be enabled or not.
282

283 284
It is possible to build *ELPA* with as many kernels as desired, the user can then choose at runtime which
kernels should be used.
285

286 287 288
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"
289

290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327
#### Cross compilation ####

The ELPA library does _not_ supports cross-compilation by itself, i.e. compilation of the ELPA library on an architecture wich is not
identical than the architecture ELPA should be used on.

Whenever a cross-compilation situation might occur, great care has to be taken during the build process by the user.

At the moment we see two potential pitfalls:

1.) The "build architecure" is inferior to the "target" architecture (w.r.t. the instructions sets)

In this case, at the moment, the ELPA library can only be build with instructions sets supported on the build
system. All later instruction sets will _not_ be used in the compilation. This case might lead to less optimal
performance compared to the case that ELPA is build directly on the target system.

For example, if the "build architecture" consists of an HASWELL node (supporting up to Intel's AVX2 instruction set) and the 
"target architecture" is a Skylake node (supporting Intel's AVX-512 instruction set) than the AVX-512 kernels can not be build
This will lead to a performance degradation on the Skylake nodes, but is otherwise harmless (no chrashes).


2.) The "build architecure" is superior to the "target" architecture (w.r.t. the instructions sets)

This case is a critical one, since ELPA will by default build with instructions sets which are not supported on the target
system. This will lead to crashes, if during build the user does not take care to solve this issue.

For example, if the "build architecture" supports Intels' AVX-2 instruction set and the 
"target architecture" does only support Intel's AVX instruction set, then by default ELPA will be build with AVX-2 instruction set
and this will also be used at runtime (since it improves the performance). However, at the moment, since the target system does not support
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.


328 329 330
### Doxygen documentation ###
A doxygen documentation can be created with the "--enable-doxygen-doc" configure option

Andreas Marek's avatar
Andreas Marek committed
331 332 333 334 335 336 337 338 339
### Some examples ###

#### Intel cores supporting AVX2 (Hasell and newer) ####

We recommend that you build ELPA with the Intel compiler (if available) for the Fortran part, but
with GNU compiler for the C part.

1. Building with Intel Fortran compiler and GNU C compiler:

340 341 342 343
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
344
  - you should be careful with the CFLAGS, the example shows typical flags
Andreas Marek's avatar
Andreas Marek committed
345

346
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"
Andreas Marek's avatar
Andreas Marek committed
347 348 349 350


2. Building with GNU Fortran compiler and GNU C compiler:

351 352 353 354 355
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 be careful with the CFLAGS, the example shows typical flags
Andreas Marek's avatar
Andreas Marek committed
356

357
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"
Andreas Marek's avatar
Andreas Marek committed
358 359 360 361


2. Building with Intel Fortran compiler and Intel C compiler:

362 363 364 365
Remarks:
  - you have to know the name of the Intel Fortran compiler wrapper
  - you have to specify the Intel C compiler
  - you should specify compiler flags for Intel Fortran compiler; in the example only "-O3 -xAVX2" is set
366
  - you should be careful with the CFLAGS, the example shows typical flags
Andreas Marek's avatar
Andreas Marek committed
367

368
FC=mpi_wrapper_for_intel_Fortran_compiler CC=mpi_wrapper_for_intel_C_compiler ./configure FCFLAGS="-O3 -xAVX2" CFLAGS="-O3 -xAVX2" --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"
Andreas Marek's avatar
Andreas Marek committed
369 370


371 372 373 374 375 376 377