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@ -8,7 +8,8 @@ explains how to do this for building both with CMake and make.
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* `FFT library`_ for use with the :doc:`kspace_style pppm <kspace_style>` command
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* `Size of LAMMPS integer types and size limits`_
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* `Read or write compressed files`_
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* `Output of JPG, PNG, and move files` via the :doc:`dump image <dump_image>` or :doc:`dump movie <dump_image>` commands
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* `Output of JPEG, PNG, and movie files`_ via the :doc:`dump image <dump_image>` or :doc:`dump movie <dump_image>` commands
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* `Support for downloading files`_
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* `Memory allocation alignment`_
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* `Workaround for long long integers`_
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* `Exception handling when using LAMMPS as a library`_ to capture errors
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@ -19,7 +20,7 @@ explains how to do this for building both with CMake and make.
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.. _cxx11:
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C++11 standard compliance
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------------------------------------------
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-------------------------
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A C++11 standard compatible compiler is a requirement for compiling LAMMPS.
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LAMMPS version 3 March 2020 is the last version compatible with the previous
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@ -31,12 +32,16 @@ flags to enable C++11 compliance. Example for GNU c++ 4.8.x:
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CCFLAGS = -g -O3 -std=c++11
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Individual packages may require compliance with a later C++ standard
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like C++14 or C++17. These requirements will be documented with the
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:doc:`individual packages <Packages_details>`.
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----------
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.. _fft:
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FFT library
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---------------------
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-----------
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When the KSPACE package is included in a LAMMPS build, the
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:doc:`kspace_style pppm <kspace_style>` command performs 3d FFTs which
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@ -341,8 +346,8 @@ in whichever ``lib/gpu/Makefile`` is used must be the same as above.
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.. _graphics:
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Output of JPG, PNG, and movie files
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--------------------------------------------------
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Output of JPEG, PNG, and movie files
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------------------------------------
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The :doc:`dump image <dump_image>` command has options to output JPEG or
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PNG image files. Likewise, the :doc:`dump movie <dump_image>` command
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@ -356,9 +361,9 @@ requires the following settings:
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.. code-block:: bash
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-D WITH_JPEG=value # yes or no
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# default = yes if CMake finds JPEG files, else no
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# default = yes if CMake finds JPEG development files, else no
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-D WITH_PNG=value # yes or no
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# default = yes if CMake finds PNG and ZLIB files, else no
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# default = yes if CMake finds PNG and ZLIB development files, else no
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-D WITH_FFMPEG=value # yes or no
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# default = yes if CMake can find ffmpeg, else no
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@ -446,12 +451,56 @@ during a run.
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available using a compression library instead, which is what the
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:ref:`COMPRESS package <PKG-COMPRESS>` enables.
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--------------------------------------------------
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.. _libcurl:
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Support for downloading files
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-----------------------------
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The :doc:`geturl command <geturl>` command uses the `the libcurl library
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<https://curl.se/libcurl/>`_ to download files. This requires that
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LAMMPS is compiled accordingly which needs the following settings:
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.. tabs::
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.. tab:: CMake build
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.. code-block:: bash
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-D WITH_CURL=value # yes or no
|
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# default = yes if CMake finds CURL development files, else no
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Usually these settings are all that is needed. If CMake cannot
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find the graphics header, library, executable files, you can set
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these variables:
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|
.. code-block:: bash
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-D CURL_INCLUDE_DIR=path # path to folder which contains curl.h header file
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|
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-D CURL_LIBRARY=path # path to libcurls.a (.so) file
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.. tab:: Traditional make
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.. code-block:: make
|
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|
LMP_INC = -DLAMMPS_CURL <other LMP_INC settings>
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CURL_INC = -I/usr/local/include # path to curl folder with curl.h
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CURL_PATH = -L/usr/lib # paths to libcurl.a(.so) if make cannot find it
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CURL_LIB = -lcurl # library names
|
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|
As with CMake, you do not need to set ``CURL_INC`` or ``CURL_PATH``,
|
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|
if make can find the libcurl header and library files in their
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default system locations. You must specify ``CURL_LIB`` with a
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|
|
paths or linker flags to link to libcurl.
|
|
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|
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|
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|
----------
|
|
|
|
|
|
|
|
|
|
.. _align:
|
|
|
|
|
|
|
|
|
|
Memory allocation alignment
|
|
|
|
|
---------------------------------------
|
|
|
|
|
---------------------------
|
|
|
|
|
|
|
|
|
|
This setting enables the use of the "posix_memalign()" call instead of
|
|
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|
|
"malloc()" when LAMMPS allocates large chunks of memory. Vector
|
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|
|
|
Axel Kohlmeyer