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Release 2021.05.001 authored by Andreas Marek's avatar Andreas Marek
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# Installation guide for the *ELPA* library #
## Preamble ##
## 0. Preamble ##
This file provides documentation on how to build the *ELPA* library in **version ELPA-2021.05.001.rc1**.
This file provides documentation on how to build the *ELPA* library in **version ELPA-2021.05.001.rc2**.
With release of **version ELPA-2017.05.001** the build process has been significantly simplified,
which makes it easier to install the *ELPA* library.
......@@ -10,10 +10,10 @@ 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 the release ELPA 2019.11.001, the legacy API has been deprecated and the support has been closed.
The release of ELPA 2021.05.001.rc1 does change the API and ABI compared to the release 2019.11.001, since
The release of ELPA 2021.05.001.rc2 does change the API and ABI compared to the release 2019.11.001, since
the legacy API has been dropped.
## How to install *ELPA* ##
## 1. 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)
......@@ -30,7 +30,7 @@ If you obtained *ELPA* from the official git repository, you will not find
the needed configure script! You will have to create the configure script with autoconf. You can also run the `autogen.sh` script that does this step for you.
## (A): Installing *ELPA* as library with configure ##
## 2. Installing *ELPA* from source ##
*ELPA* can be installed with the build steps
- `configure`
......@@ -44,56 +44,60 @@ 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-sve128` | Experimental feature build ARM SVE128 kernels, default: disabled |
| `--enable-sve256` | Experimental feature build ARM SVE256 kernels, default: disabled |
| `--enable-sve512` | Experimental feature build ARM SVE512 kernels, default: disabled |
| `--enable-nvidia-gpu` | build NVIDIA GPU kernels, default: disabled |
| `--enable-gpu` | same as --enable-nvidia-gpu |
| `--enable-amd-gpu` | EXPERIMENTAL: build AMD GPU kernels, default: disabled |
| `--enable-intel-gpu` | VERY EXPERIMENTAL: build INTEL 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-nvidia-gpu-support-only` | Compile and always use the NVIDIA GPU version |
| `--with-amd-gpu-support-only` | EXPERIMENTAL: Compile and always use the AMD GPU version |
| `--with-intel-gpu-support-only` | EXPERIMENTAL: Compile and always use the INTEL 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) |
| `--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-sve128` | Experimental feature build ARM SVE128 kernels, default: disabled |
| `--enable-sve256` | Experimental feature build ARM SVE256 kernels, default: disabled |
| `--enable-sve512` | Experimental feature build ARM SVE512 kernels, default: disabled |
| `--enable-nvidia-gpu` | build NVIDIA GPU kernels, default: disabled |
| `--enable-gpu` | same as --enable-nvidia-gpu |
| `--enable-amd-gpu` | EXPERIMENTAL: build AMD GPU kernels, default: disabled |
| `--enable-intel-gpu` | VERY EXPERIMENTAL: build INTEL 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-nvidia-gpu-support-only` | Compile and always use the NVIDIA GPU version |
| `--with-amd-gpu-support-only` | EXPERIMENTAL: Compile and always use the AMD GPU version |
| `--with-intel-gpu-support-only` | EXPERIMENTAL: Compile and always use the INTEL 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) |
| `--enable-allow-thread-limiting` | in case of MPI and OPENMP builds, ELPA is allowed to limit the number of OpenMP threads, if the threading support level is not sufficient (default: on) |
| `--with-threading-support-check-during-build` | during configure run a test to check which level of threading your MPI library does support (default: on) |
| `--disable-runtime-threading-support-checks` | in case of MPI and OpenMP ELPA disable runtime checks of the threading level of the supported MPI-libray (default: on) |
We recommend that you do not build ELPA in its main directory but that you use it
in a sub-directory:
......@@ -117,27 +121,29 @@ For details, please have a look at the documentation for the compilers of your c
have been enabled.
### Choice of building with or without MPI ###
### 2.1 Choice of building with or without MPI ###
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 parallelized, and *ELPA* can use the same
block-cyclic distribution of data as in the calling program.
block-cyclic distribution of data as in the calling program. **This is the main use case *ELPA* is being developed for**.
Programs which do not support MPI parallelisation can still make use of the *ELPA* library if it
has also been build without MPI support.
has also been build without MPI support. This might be suitable for development purposes, or if you have an application which
should benefit from the *ELPA* eigensolvers, even if your application does not support MPI. **In order to achieve a reasonable performance
*ELPA*, however, should be then either build with OpenMP threading support or be used (if GPUs are available) with GPU 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".
If you want to build *ELPA* with MPI support, please have a look at "2.1.1 Setting of MPI compiler and libraries".
For builds without MPI support, please have a look at "2.1.2 Building *ELPA* without MPI support".
**NOTE** that if *ELPA* is build without MPI support, it will be serial unless the OpenMP parallelization is
explicitely enabled.
explicitely enabled or GPU support is enabled.
Please note, that it is absolutely supported that both versions of the *ELPA* library are build
and installed in the same directory.
#### A) Setting of MPI compiler and libraries ####
#### 2.1.1 Setting of MPI compiler and libraries ####
In the standard case *ELPA* needs a MPI compiler and MPI libraries. The configure script
will try to set this by itself. If, however, on the build system the compiler wrapper
......@@ -158,10 +164,10 @@ adding
to the configure call.
Please continue reading at "C) Enabling GPU support"
Please continue reading at "2.2 Enabling GPU support"
#### B) Building *ELPA* without MPI support ####
#### 2.1.2 Building *ELPA* without MPI support ####
If you want to build *ELPA* without MPI support, add
......@@ -183,9 +189,9 @@ Note, that the installed *ELPA* library files will be suffixed with
`_onenode`, in order to discriminate this build from possible ones with MPI.
Please continue reading at "C) Enabling GPU support"
Please continue reading at "2.2 Enabling GPU support"
### Enabling GPU support ###
### 2.2 Enabling GPU support ###
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.
......@@ -195,7 +201,7 @@ For GPU support, NVIDIA GPUs with compute capability >= 3.5 are needed.
GPU support is set with
```
--enable-gpu
--enable-nvidia-gpu
```
It might be necessary to also set the options (please see configure --help)
......@@ -206,10 +212,29 @@ It might be necessary to also set the options (please see configure --help)
--with-GPU-compute-capability
```
Please continue reading at "D) Enabling OpenMP support".
Please note that with release 2021.05.001.rc2 also GPU support of AMD and Intel GPUS has been introduced.
However, this is still considered experimental. Especially the following features do not yet work, or have not
been tested.
AMD GPUs:
```
--enable-amd-gpu
```
- runs in the MPI build have not yet been tested.
Intel GPUs:
```
--enable-intel-gpu
```
- memory management is still missing. Data will always be copied between the host and the GPUs, even if not necessary.
- runs with MPI build have not yet been tested.
- ELPA 2-stage optimized Intel GPU kernels are still missing.
Please continue reading at "2.2.1 Enabling OpenMP support".
### Enabling OpenMP support ###
#### 2.2.1 Enabling OpenMP support ####
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
......@@ -221,15 +246,91 @@ To enable OpenMP support, add
as configure option.
In any case, whether you are building MPI+OpenMP or only OpenMP (without MPI) it is recommended (for performance reasons)
to use BLAS and LAPACK libraries which _also_ do have threading support. For example, you can link against with the Intel MKL
library in the flavor without threading or with threading. Please consult the documentation of your BLAS and LAPACK libraries.
If you want to build a hybrid version of *ELPA* with MPI and with OpenMP support, your
MPI library **should** provide a sufficient level of threading support (i.e. "MPI_THREAD_SERIALIZED" or
"MPI_THREAD_MULTIPLE"). On HPC systems this is almost always the case. In many MPI packages available with
Linux distributions, however, the threading support is quite often limited and **not** sufficient for *ELPA*.
Since release 2021.05.001 ELPA does check during the build time in the configure if the threading support of
your MPI library is sufficient. This option (--enable-threading-support-checks) is enabled by default. **DO NOT
SWITCH THIS OFF, UNLESS YOU KNOW WHAT YOU ARE DOING OR UNLESS CONFIGURE INSTRUCTS YOU TO DO SO.**
If this test passes without an abort of configure and *no* instructions how to cure a threading level support issue,
your hybrid MPI-OpenMP build will be fine and for performance reasons **runtime** checks for threading support will
be disabled.
In the case that configure aborts with these messages
```
configure: WARNING: Your MPI implementation does not provide a sufficient threading level for OpenMP
configure: WARNING: You do have several options:
configure: WARNING: * disable OpenMP (--disable-openmp): this will ensure correct results, but maybe some performance drop
configure: WARNING: * use an MPI-library with the required threading support level (see the INSTALL and USER_GUIDE): this will
configure: WARNING: ensure correct results and best performance
configure: WARNING: * allow ELPA at runtime to change the number of threads to 1 by setting "--enable-runtime-threading-support-checks
configure: WARNING: --enable-allow-thread-limiting --without-threading-support-check-during-build": this will ensure correct results, but
configure: WARNING: maybe not the best performance (depends on the threading of your blas/lapack libraries), see the USER_GUIDE
configure: WARNING: * switch of the checking of threading support "--disable-runtime-threading-support-checks
configure: WARNING: --without-threading-support-check-during-build: DO THIS AT YOUR OWN RISK! This will be fast, but might
configure: WARNING: (depending on your MPI library sometimes) lead to wrong results
configure: error: You do have to take an action of the choices above!
```
your MPI library does _not_ provide a sufficient level of threading support.
You can continue with buildig *ELPA* in several ways:
- disable OpenMP (by setting --disable-openmp): this will ensure (if the build is successful) that the results of *ELPA* will be correct. However, this option might
lead to a performance drop, if your application calling *ELPA* does use OpenMP threading, since in this situation you will have less MPI tasks than cores on your machine and *ELPA* will only use MPI and thus not utilize all cores.
- the best solution will be to use an MPI library which does offer the required level of threading support. However, this _might_ require some work on your side to build your own MPI library. In any way it does not harm to search the internet whether for your Linux distribution their exist already such MPI packages (quite often they do but they are not the default onces).
- if you do not want to disable OpenMP and you cannot provide a MPI library with a sufficient level of threading support, you can re-run configure with the options "--enable-allow-thread-limiting --without-threading-support-check-during-build". If these options are enabled, *ELPA* will skip the test during the configure step, but will always do a **runtime** check whether the MPI library does provide a sufficient level of threading support. If this is not the case, **internally** to *ELPA* (i.e. not affecting your application calling *ELPA*) only **1** OpenMP thread will be used. In case you do use a threaded implementation of BLAS and LAPACK (which performance wise you should always do when using an OpenMP build of *ELPA*), one can still use more than one thread within the BLAS and LAPACK library, **if** the number of threads in these libraries can be controlled with another mechanism then setting the **OMP_NUM_THREADS** environment variable. For example, in case of Intel's MKL library one can controll the number of threads with the MKL_NUM_THREADS environment variable.
- by switching of the threading level support checks **both at build and runtime**. This can be achieved by calling configure with --disable-runtime-threading-support-checks --without-threading-support-check-during-build" In this case *ELPA* **assumes** that your MPI library does provide a sufficient level. **DO NOT USE THIS OPTION UNLESS YOU ARE SURE WHAT YOU ARE DOING !** This setting could cause different problems like crashes, sporadic wrong results and so forth since this will lead to undefined behaviour! The *ELPA* developers **will not accept bug reports if this option is used, unless you can document in a detailed way that you first know what you are doing and second can proof that this option did not create the bug you would like to report (see below)!** You might wonder why this option is then at all available. Simply, because some very experienced HPC-experts did ask for this option because of a the situation we will discuss now.
Last but not least we want to mention that prior to executing this check, configure will print this information:
```
configure: **************************************************************************************************************************
configure: * Please notice if the following step hangs or aborts abnormaly then you cannot run a short MPI-program during configure *
configure: * In this case please re-run configure with '--without-threading-support-check-during-build' _AND_ follow the hints in *
configure: * the INSTALL and USER_GUIDE documents! *
configure: * In case you get some other warnings about threading support follow on of the steps detailed there *
configure: **************************************************************************************************************************
```
You do not have to care about this, unless configure hangs after printing this message, or configure aborts **without** printing the error messages
```
configure: error: You do have to take an action of the choices above!
```
as discussed before.
This behaviour might occure, if:
- you (and also configure) does not have the rights to run an MPI program on the compilation machine. Sometimes HPC centers implement this, in order to ensure that login nodes are only used for compilation but not for compute.
- you do have to cross-compile (i.e. you build *ELPA* for a specific architecture on a different architecture)
- some other reason why an MPI program cannot run successfully
If you encounter this situation you can switch of this check during configure by setting "--without-threading-support-check-during-build". However, of course *ELPA* cannot know then whether your MPI library does provide a sufficient level of threading support or not. Thus you will have to tell configure what to do by either
- also setting "--enable-allow-thread-limiting" (see above)
- or setting "--disable-runtime-threading-support-checks" (see above, **especially the warnings**)
We recommend the following procedure:
- in a first step you set "--with-threading-support-check-during-build=no" and "--enable-allow-thread-limiting".
- after the successful build you do run *ELPA* on the target machine with the environment variable "OMP_NUM_THREADS" set to 2.
- Now, carefully inspect the output (stdout **and** stderr). If *ELPA* does not give a warning that it will limit the number of OpenMP threads to 1 due to an insufficent level of threading support in the MPI library, you can assume that your MPI library does provide a sufficient level.
- Then **and only then** you can rebuild *ELPA* with the settings "--without-threading-support-check-during-build" and "--disable-runtime-threading-support-checks".
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.
However, the GPU choice at runtime is not compatible with OpenMP support.
Please continue reading at "E) Standard libraries in default installation paths".
Please continue reading at "2.3 Standard libraries in default installation paths".
### Standard libraries in default installation paths ###
### 2.3 Standard libraries in default installation paths ###
In order to build the *ELPA* library, some (depending on the settings during the
configure step) libraries are needed.
......@@ -247,11 +348,11 @@ If the needed library are installed on the build system in standard paths (e.g.
in the most cases the *ELPA* configure step will recognize the needed libraries
automatically. No setting of any library paths should be necessary.
If your configure steps finish succcessfully, please continue at "G) Choice of ELPA2 compute kernels".
If your configure steps finish succcessfully, please continue at "2.5 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".
"2.4 Non standard paths or non standard libraries".
### Non standard paths or non standard libraries ###
### 2.4 Non standard paths or non standard libraries ###
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
......@@ -283,7 +384,7 @@ Please, for the correct link-line refer to the documentation of the correspondig
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 ###
### 2.5 Choice of ELPA2 compute kernels ###
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),
......@@ -315,7 +416,7 @@ It this is not desired, it is possible to build *ELPA* with only one (not necess
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 ####
#### 2.5.1 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.
......@@ -355,12 +456,12 @@ In the case above, setting
during build, will remdy this problem.
### Doxygen documentation ###
### 2.6 Doxygen documentation ###
A doxygen documentation can be created with the `--enable-doxygen-doc` configure option
### Some examples ###
### 2.7 Some examples ###
#### Intel cores supporting AVX2 (Hasell and newer) ####
#### 2.7.1 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.
......@@ -401,7 +502,7 @@ Remarks:
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"
```
#### Intel cores supporting AVX-512 (Skylake and newer) ####
#### 2.7.2 Intel cores supporting AVX-512 (Skylake 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.
......@@ -443,7 +544,7 @@ FC=mpi_wrapper_for_intel_Fortran_compiler CC=mpi_wrapper_for_intel_C_compiler ./
```
#### Building for NVIDIA A100 GPUS (and Intel Icelake CPUs) ####
#### 2.7.3 Building for NVIDIA A100 GPUS (and Intel Icelake CPUs) ####
For the GPU builds of ELPA it is mandatory that you choose a GNU compiler for the C part, the Fortran part can be compiled with any compiler, for example with the Intel Fortran compiler
......@@ -471,7 +572,7 @@ Remarks:
FC=mpi_wrapper_for_gnu_Fortran_compiler CC=mpi_wrapper_for_gnu_C_compiler ./configure FCFLAGS="-O3 -march=skylake-avx512 -mfma" CFLAGS="-O3 -march=skylake-avx512 -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" --enable-avx2 --enable-avx512 --enable-nvidia-gpu --with-cuda-path=PATH_TO_YOUR_CUDA_INSTALLATION --with-NVIDIA-GPU-compute-capability=sm_80
```
#### Building for IBM SUMMIT HPC system ####
#### 2.7.4 Building for IBM SUMMIT HPC system ####
For more information please have a look at the [ELSI wiki](https://git.elsi-interchange.org/elsi-devel/elsi-interface/-/wikis/install-elpa).
......@@ -495,7 +596,7 @@ FC=mpixlf CC=mpixlc ../configure --prefix=$(pwd) FCFLAGS="-O2 -qarch=pwr9 -qstri
```
#### EXPERIMENTAL: Building for AMD GPUs (currently tested only --with-mpi=0 ####
#### 2.7.5 EXPERIMENTAL: Building for AMD GPUs (currently tested only --with-mpi=0 ####
In order to build *ELPA* for AMD GPUs please ensure that you have a working installation of HIP, ROCm, BLAS, and LAPACK
......@@ -504,7 +605,7 @@ In order to build *ELPA* for AMD GPUs please ensure that you have a working inst
./configure CXX=hipcc CXXFLAGS="-I/opt/rocm-4.0.0/hip/include/ -I/opt/rocm-4.0.0/rocblas/inlcude -g" CC=hipcc CFLAGS="-I/opt/rocm-4.0.0/hip/include/ -I/opt/rocm-4.0.0/rocblas/include -g" LIBS="-L/opt/rocm-4.0.0/rocblas/lib" --enable-option-checking=fatal --with-mpi=0 FC=gfortran FCFLAGS="-g -LPATH_TO_YOUR_LAPACK_INSTALLATION -lopenblas -llapack" --disable-sse --disable-sse-assembly --disable-avx --disable-avx2 --disable-avx512 --enable-AMD-gpu --enable-single-precision
```
#### Problems of building with clang-12.0 ####
#### 2.7.8 Problems of building with clang-12.0 ####
The libtool tool adds some flags to the compiler commands (to be used for linking by ld) which are not known
by the clang-12 compiler. One way to solve this issue is by calling directly after the configue step
```
......