change Python.txt to Python_head.txt, adapt GPU package syntax
This commit is contained in:
Steven J. Plimpton
@ -162,9 +162,10 @@ cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_For
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NOTE: When the cmake command completes, it prints info to the screen
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as to which compilers it is using, and what flags will be used in the
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compilation. Note that if the top-level compiler is mpicxx, it is
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simply a wrapper on a real compiler. The low-level compiler info is
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also in the Cmake output. You should check to insure you are using
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the compiler and optimization flags are the ones you want.
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simply a wrapper on a real compiler. The underlying compiler info is
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what will be listed in the CMake output. You should check to insure
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you are using the compiler and optimization flags are the ones you
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want.
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[Makefile.machine settings]:
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@ -84,12 +84,22 @@ which GPU hardware to build for.
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-D OCL_TUNE=value # hardware choice for GPU_API=opencl
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# generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA)
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-D GPU_ARCH=value # hardware choice for GPU_API=cuda
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# value = 20 (Fermi) or 30 (Kepler) or 50 (Maxwell) or 60 (Pascal) or 70 (Volta)
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# default is Cuda-compiler dependent, but typically Fermi
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# value = sm_XX, see below
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# default is Cuda-compiler dependent, but typically sm_20
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-D CUDPP_OPT=value # optimization setting for GPU_API=cudea
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# enables CUDA Performance Primitives Optimizations
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# yes (default) or no :pre
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GPU_ARCH settings for different GPU hardware is as follows:
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sm_20 for Fermi (C2050/C2070, deprecated as of CUDA 8.0) or GeForce GTX 580 or similar
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sm_30 for Kepler (K10)
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sm_35 for Kepler (K40) or GeForce GTX Titan or similar
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sm_37 for Kepler (dual K80)
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sm_50 for Maxwell
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sm_60 for Pascal (P100)
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sm_70 for Volta :ul
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[Traditional make]:
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Before building LAMMPS, you must build the GPU library in lib/gpu.
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@ -107,18 +117,19 @@ script with the specified args:
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make lib-gpu # print help message
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make lib-gpu args="-b" # build GPU library with default Makefile.linux
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make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision
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make lib-gpu args="-m mpi -p mixed -b" # build GPU library with mixed precision using settings in Makefile.mpi :pre
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make lib-gpu args="-m mpi -a sm_60 -p mixed -b" # build GPU library with mixed precision and P100 using other settings in Makefile.mpi :pre
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Note that this procedure starts with a Makefile.machine in lib/gpu, as
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specified by the "-m" switch. For your convenience, machine makefiles
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for "mpi" and "serial" are provided, which have the same settings as
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the corresponding machine makefiles in the main LAMMPS source
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folder. In addition you can alter 4 important settings in the
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Makefile.machine you start from via the -h, -a, -p, -e switches, and
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also save a copy of the new Makefile if desired:
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Makefile.machine you start from via the corresponding -h, -a, -p, -e
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switches (as in the examples above), and also save a copy of the new
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Makefile if desired:
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CUDA_HOME = where NVIDIA CUDA software is installed on your system
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CUDA_ARCH = what GPU hardware you have (same as CMake, see help message for details)
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CUDA_ARCH = sm_XX, what GPU hardware you have, same as CMake GPU_ARCH above
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CUDA_PRECISION = precision (double, mixed, single)
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EXTRAMAKE = which Makefile.lammps.* file to copy to Makefile.lammps :ul
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@ -1,4 +1,4 @@
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"Previous Section"_Python.html - "LAMMPS WWW Site"_lws -
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"Previous Section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next
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Section"_Manual.html :c
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@ -84,9 +84,9 @@ supports a vanilla C-like interface). For example, from C++ you could
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create one (or more) "instances" of LAMMPS, pass it an input script to
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process, or execute individual commands, all by invoking the correct
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class methods in LAMMPS. From C or Fortran you can make function
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calls to do the same things. See the "Python"_Python.html doc pages
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for a description of the Python wrapper provided with LAMMPS that
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operates through the LAMMPS library interface.
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calls to do the same things. See the "Python"_Python_head.html doc
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pages for a description of the Python wrapper provided with LAMMPS
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that operates through the LAMMPS library interface.
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The files src/library.cpp and library.h contain the C-style interface
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to LAMMPS. See the "Howto library"_Howto_library.html doc page for a
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@ -12,7 +12,7 @@ Library interface to LAMMPS :h3
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As described on the "Build basics"_Build_basics.html doc page, LAMMPS
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can be built as a library, so that it can be called by another code,
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used in a "coupled manner"_Howto_couple.html with other codes, or
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driven through a "Python interface"_Python.html.
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driven through a "Python interface"_Python_head.html.
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All of these methodologies use a C-style interface to LAMMPS that is
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provided in the files src/library.cpp and src/library.h. The
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@ -35,8 +35,8 @@ details.
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NOTE: You can write code for additional functions as needed to define
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how your code talks to LAMMPS and add them to src/library.cpp and
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src/library.h, as well as to the "Python interface"_Python.html. The
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added functions can access or change any internal LAMMPS data you
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src/library.h, as well as to the "Python interface"_Python_head.html.
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The added functions can access or change any internal LAMMPS data you
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wish.
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void lammps_open(int, char **, MPI_Comm, void **)
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@ -28,7 +28,7 @@ GUI: LAMMPS can be built as a library and a Python wrapper that wraps
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the library interface is provided. Thus, GUI interfaces can be
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written in Python (or C or C++ if desired) that run LAMMPS and
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visualize or plot its output. Examples of this are provided in the
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python directory and described on the "Python"_Python.html doc
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python directory and described on the "Python"_Python_head.html doc
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page. :ulb,l
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Builder: Several pre-processing tools are packaged with LAMMPS. Some
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@ -68,7 +68,7 @@ page"_http://lammps.sandia.gov/viz.html page of the LAMMPS website for
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visualization packages that can use LAMMPS output data. :l
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Plotting: See the next bullet about Pizza.py as well as the
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"Python"_Python.html doc page for examples of plotting LAMMPS output.
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"Python"_Python_head.html doc page for examples of plotting LAMMPS output.
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Scripts provided with the {python} tool in the tools directory will
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extract and massage data in log and dump files to make it easier to
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analyze and plot. See the "Tools"_Tools.html doc page for more
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@ -47,9 +47,9 @@ all LAMMPS development is coordinated.
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"PDF file"_Manual.pdf of the entire manual, generated by
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"htmldoc"_http://freecode.com/projects/htmldoc
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The content for this manual is part of the LAMMPS distribution.
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You can build a local copy of the Manual as HTML pages or a PDF file,
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by following the steps on the "this page"_Manual_build.html.
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The content for this manual is part of the LAMMPS distribution. You
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can build a local copy of the Manual as HTML pages or a PDF file, by
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following the steps on the "Manual build"_Manual_build.html doc page.
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There is also a "Developer.pdf"_Developer.pdf document which gives
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a brief description of the basic code structure of LAMMPS.
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@ -82,7 +82,7 @@ every LAMMPS command.
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Examples
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Tools
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Modify
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Python
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Python_head
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Errors
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Manual_build
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@ -120,8 +120,9 @@ END_RST -->
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"Example scripts"_Examples.html :l
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"Auxiliary tools"_Tools.html :l
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"Modify & extend LAMMPS"_Modify.html :l
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"Use Python with LAMMPS"_Python.html :l
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"Use Python with LAMMPS"_Python_head.html :l
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"Errors"_Errors.html :l
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"Building the LAMMPS manual"_Manual_build.html :l
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:ole
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<!-- END_HTML_ONLY -->
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@ -8,7 +8,7 @@ Section"_Manual.html :c
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:line
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Building the LAMMPS Manual :h2
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Building the LAMMPS manual :h2
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Depending on how you obtained LAMMPS, the doc directory has
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2 or 3 sub-directories and optionally 2 PDF files and an ePUB file:
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@ -1,6 +1,6 @@
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"Previous Section"_Tools.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc - "Next
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Section"_Python.html :c
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Section"_Python_head.html :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -763,8 +763,8 @@ A "python"_python.html command which allow you to execute Python code
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from a LAMMPS input script. The code can be in a separate file or
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embedded in the input script itself. See the "Python
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call"_Python_call.html doc page for an overview of using Python from
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LAMMPS in this manner and all the "Python"_Python.html doc pages for
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other ways to use LAMMPS and Python together.
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LAMMPS in this manner and all the "Python"_Python_head.html doc pages
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for other ways to use LAMMPS and Python together.
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NOTE: Building with the PYTHON package assumes you have a Python
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shared library available on your system, which needs to be a Python 2
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@ -780,7 +780,7 @@ extras"_Build_extras.html doc page.
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[Supporting info:]
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src/PYTHON: filenames -> commands
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"Python call"_Python.html
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"Python call"_Python_head.html
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lib/python/README
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examples/python :ul
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -1,5 +1,5 @@
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"Higher level section"_Python.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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@ -34,7 +34,7 @@ This fix allows external programs that are running LAMMPS through its
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"library interface"_Howto_library.html to modify certain LAMMPS
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properties on specific timesteps, similar to the way other fixes do.
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The external driver can be a "C/C++ or Fortran
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program"_Howto_library.html or a "Python script"_Python.html.
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program"_Howto_library.html or a "Python script"_Python_head.html.
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:line
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@ -100,7 +100,7 @@ be passed to various commands as arguments, so that the variable is
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evaluated during a simulation run.
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A broader overview of how Python can be used with LAMMPS is given on
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the "Python"_Python.html doc page. There is an examples/python
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the "Python"_Python_head.html doc page. There is an examples/python
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directory which illustrates use of the python command.
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:line
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@ -483,8 +483,8 @@ building LAMMPS. LAMMPS must also be built as a shared library and
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your Python function must be able to to load the Python module in
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python/lammps.py that wraps the LAMMPS library interface. These are
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the same steps required to use Python by itself to wrap LAMMPS.
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Details on these steps are explained on the "Python"_Python.html doc
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page. Note that it is important that the stand-alone LAMMPS
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Details on these steps are explained on the "Python"_Python_head.html
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doc page. Note that it is important that the stand-alone LAMMPS
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executable and the LAMMPS shared library be consistent (built from the
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same source code files) in order for this to work. If the two have
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been built at different times using different source files, problems
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@ -23,16 +23,17 @@ optionally copies Makefile.auto to a new Makefile.osuffix
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-m = use Makefile.machine as starting point, copy to Makefile.auto
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default machine = linux
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default for -h, -a, -p, -e settings are those in -m Makefile
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-h = set CUDA_HOME variable in Makefile.auto to hdir
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hdir = path to NVIDIA Cuda software, e.g. /usr/local/cuda
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-a = set CUDA_ARCH variable in Makefile.auto to arch
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use arch = 20 for Fermi (C2050/C2070, deprecated as of CUDA 8.0)
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or GeForce GTX 580 or similar
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use arch = 30 for Kepler (K10)
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use arch = 35 for Kepler (K40) or GeForce GTX Titan or similar
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use arch = 37 for Kepler (dual K80)
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use arch = 60 for Pascal (P100)
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use arch = 70 for Volta
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use arch = sm_20 for Fermi (C2050/C2070, deprecated as of CUDA 8.0)
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or GeForce GTX 580 or similar
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use arch = sm_30 for Kepler (K10)
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use arch = sm_35 for Kepler (K40) or GeForce GTX Titan or similar
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use arch = sm_37 for Kepler (dual K80)
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use arch = sm_60 for Pascal (P100)
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use arch = sm_70 for Volta
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-p = set CUDA_PRECISION variable in Makefile.auto to precision
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use precision = double or mixed or single
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-e = set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.esuffix
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@ -47,7 +48,7 @@ Examples:
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make lib-gpu args="-b" # build GPU lib with default Makefile.linux
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make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision
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make lib-gpu args="-m mpi -a 35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings
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make lib-gpu args="-m mpi -a sm_35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings
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"""
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# print error message or help
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@ -128,7 +129,7 @@ for line in lines:
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if hflag and words[0] == "CUDA_HOME" and words[1] == '=':
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line = line.replace(words[2],hdir)
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if aflag and words[0] == "CUDA_ARCH" and words[1] == '=':
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line = line.replace(words[2],"-arch=sm_%s" % arch)
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line = line.replace(words[2],"-arch=%s" % arch)
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if pflag and words[0] == "CUDA_PRECISION" and words[1] == '=':
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line = line.replace(words[2],precstr)
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if eflag and words[0] == "EXTRAMAKE" and words[1] == '=':
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@ -13,8 +13,8 @@ endif
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NVCC = nvcc
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# Tesla CUDA
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CUDA_ARCH = -arch=sm_21
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# older CUDA
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#CUDA_ARCH = -arch=sm_21
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# newer CUDA
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#CUDA_ARCH = -arch=sm_13
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# older CUDA
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Reference in New Issue
Block a user