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update documentation

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This commit is contained in:
Axel Kohlmeyer
2024-02-05 17:37:53 -05:00
parent 11b2538cdb
commit de39bcc1fd
2 changed files with 17 additions and 9 deletions
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17
doc/src/Build_settings.rst
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@ -70,7 +70,7 @@ libraries and better pipelining for packing and communication.
the FFT library selected by the FFT_KOKKOS variable applies. Otherwise,
the FFT library selected by the FFT variable applies.
The same FFT settings apply to both. FFT_KOKKOS must be compatible with the
Kokkos backend - for example, when using the CUDA backend of Kokkos,
Kokkos back end - for example, when using the CUDA back end of Kokkos,
you must use either CUFFT or KISS.
Usually these settings are all that is needed. If FFTW3 is
@ -186,9 +186,10 @@ The Intel MKL math library is part of the Intel compiler suite. It
can be used with the Intel or GNU compiler (see the ``FFT_LIB`` setting
above).
The CUFFT and HIPFFT FFT libraries are packaged with NVIDIA's CUDA and AMD's
HIP installations, respectively. These FFT libraries require the Kokkos acceleration
package to be enabled and the Kokkos backend to be GPU-resident (ie, HIP or CUDA).
The cuFFT and hipFFT FFT libraries are packaged with NVIDIA's CUDA and
AMD's HIP installations, respectively. These FFT libraries require the
Kokkos acceleration package to be enabled and the Kokkos back end to be
GPU-resident (i.e., HIP or CUDA).
Performing 3d FFTs in parallel can be time-consuming due to data access
and required communication. This cost can be reduced by performing
@ -201,11 +202,11 @@ generally less than the difference in precision. Using the
``-DFFT_SINGLE`` setting trades off a little accuracy for reduced memory
use and parallel communication costs for transposing 3d FFT data.
When using ``-DFFT_SINGLE`` with FFTW3, you may need to build the FFTW
library a second time with support for single-precision.
When using ``-DFFT_SINGLE`` with FFTW3, you may need to ensure that
the FFTW3 installation includes support for single-precision.
For FFTW3, do the following, which should produce the additional
library ``libfftw3f.a`` or ``libfftw3f.so``\ .
When compiler FFTW3 from source, you can do the following, which should
produce the additional libraries ``libfftw3f.a`` and/or ``libfftw3f.so``\ .
.. code-block:: bash

9
doc/src/info.rst
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@ -10,7 +10,7 @@ Syntax
info args
* args = one or more of the following keywords: *out*, *all*, *system*, *memory*, *communication*, *computes*, *dumps*, *fixes*, *groups*, *regions*, *variables*, *coeffs*, *styles*, *time*, *accelerator*, or *configuration*
* args = one or more of the following keywords: *out*, *all*, *system*, *memory*, *communication*, *computes*, *dumps*, *fixes*, *groups*, *regions*, *variables*, *coeffs*, *styles*, *time*, *accelerator*, *fft* or *configuration*
* *out* values = *screen*, *log*, *append* filename, *overwrite* filename
* *styles* values = *all*, *angle*, *atom*, *bond*, *compute*, *command*, *dump*, *dihedral*, *fix*, *improper*, *integrate*, *kspace*, *minimize*, *pair*, *region*
@ -92,6 +92,13 @@ The *accelerator* category prints out information about compile time
settings of included accelerator support for the GPU, KOKKOS, INTEL,
and OPENMP packages.
.. versionadded:: TBD
The *fft* category prints out information about the included 3d-FFT
support. This lists the 3d-FFT engine, FFT precision, FFT library
used by the FFT engine. If the KOKKOS package is included, the settings
used for the KOKKOS package are displayed as well.
The *styles* category prints the list of styles available in the
current LAMMPS binary. It supports one of the following options
to control which category of styles is printed out: