forked from lijiext/lammps
update lib/gpu/README to current state
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Axel Kohlmeyer
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1465352454
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763dda64af
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@ -91,51 +91,14 @@ Performance Computers - Three-Body Potentials. Computer Physics Communications.
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----
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NOTE: Installation of the CUDA SDK is not required.
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NOTE: Installation of the CUDA SDK is not required, only the CUDA
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toolkit itself or an OpenCL 1.2 compatible header and library.
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Current styles supporting GPU acceleration:
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Pair styles supporting GPU acceleration this this library
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are marked in the list of Pair style potentials with a "g".
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See the online version at: https://lammps.sandia.gov/doc/Commands_pair.html
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1 beck
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2 born/coul/long
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3 born/coul/wolf
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4 born
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5 buck/coul/cut
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6 buck/coul/long
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7 buck
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8 colloid
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9 coul/dsf
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10 coul/long
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11 eam/alloy
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12 eam/fs
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13 eam
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14 gauss
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15 gayberne
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16 lj96/cut
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17 lj/charmm/coul/long
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18 lj/class2/coul/long
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19 lj/class2
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20 lj/cut/coul/cut
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21 lj/cut/coul/debye
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22 lj/cut/coul/dsf
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23 lj/cut/coul/long
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24 lj/cut/coul/msm
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25 lj/cut/dipole/cut
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26 lj/cut
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27 lj/expand
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28 lj/gromacs
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29 lj/sdk/coul/long
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30 lj/sdk
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31 lj/sf/dipole/sf
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32 mie/cut
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33 morse
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34 resquared
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35 soft
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36 sw
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37 table
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38 yukawa/colloid
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39 yukawa
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40 pppm
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41 ufm
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In addition the (plain) pppm kspace style is supported as well.
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MULTIPLE LAMMPS PROCESSES
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@ -165,7 +128,8 @@ that ships with the CUDA toolkit, but also with the CUDA driver library
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(libcuda.so) that ships with the Nvidia driver. If you are compiling LAMMPS
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on the head node of a GPU cluster, this library may not be installed,
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so you may need to copy it over from one of the compute nodes (best into
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this directory).
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this directory). Recent CUDA toolkits starting from CUDA 9 provide a dummy
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libcuda.so library, that can be used for linking (but not for running).
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The gpu library supports 3 precision modes as determined by
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the CUDA_PRECISION variable:
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@ -174,40 +138,37 @@ the CUDA_PRECISION variable:
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CUDA_PRECISION = -D_DOUBLE_DOUBLE # Double precision for all calculations
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CUDA_PRECISION = -D_SINGLE_DOUBLE # Accumulation of forces, etc. in double
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NOTE: PPPM acceleration can only be run on GPUs with compute capability>=1.1.
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You will get the error "GPU library not compiled for this accelerator."
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when attempting to run PPPM on a GPU with compute capability 1.0.
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As of CUDA 7.5 only GPUs with compute capability 2.0 (Fermi) or newer are
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supported and as of CUDA 9.0 only compute capability 3.0 (Kepler) or newer
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are supported. There are some limitations of this library for GPUs older
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than that, which require additional preprocessor flag, and limit features,
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but they are kept for historical reasons. There is no value in trying to
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use those GPUs for production calculations.
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NOTE: Double precision is only supported on certain GPUs (with
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compute capability>=1.3). If you compile the GPU library for
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a GPU with compute capability 1.1 and 1.2, then only single
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precision FFTs are supported, i.e. LAMMPS has to be compiled
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with -DFFT_SINGLE. For details on configuring FFT support in
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LAMMPS, see http://lammps.sandia.gov/doc/Section_start.html#2_2_4
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NOTE: For graphics cards with compute capability>=1.3 (e.g. Tesla C1060),
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make sure that -arch=sm_13 is set on the CUDA_ARCH line.
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You have to make sure that you set a CUDA_ARCH line suitable for your
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hardware and CUDA toolkit version: e.g. -arch=sm_35 for Tesla K20 or K40
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or -arch=sm_52 GeForce GTX Titan X. A detailed list of GPU architectures
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and CUDA compatible GPUs can be found e.g. here:
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https://en.wikipedia.org/wiki/CUDA#GPUs_supported
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NOTE: For newer graphics card (a.k.a. "Fermi", e.g. Tesla C2050), make
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sure that either -arch=sm_20 or -arch=sm_21 is set on the
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CUDA_ARCH line, depending on hardware and CUDA toolkit version.
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NOTE: when compiling with CMake, all of the considerations listed below
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are considered within the CMake configuration process, so no separate
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compilation of the gpu library is required. Also this will build in support
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for all compute architecture that are supported by the CUDA toolkit version
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used to build the gpu library.
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NOTE: The gayberne/gpu pair style will only be installed if the ASPHERE
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package has been installed.
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NOTE: The cg/cmm/gpu and cg/cmm/coul/long/gpu pair styles will only be
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installed if the USER-CG-CMM package has been installed.
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NOTE: The lj/cut/coul/long/gpu, cg/cmm/coul/long/gpu, coul/long/gpu,
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lj/charmm/coul/long/gpu and pppm/gpu styles will only be installed
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if the KSPACE package has been installed.
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Please note the CUDA_CODE settings in Makefile.linux_multi, which allows
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to compile this library with support for multiple GPUs. This list can be
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extended for newer GPUs with newer CUDA toolkits and should allow to build
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a single GPU library compatible with all GPUs that are worth using for
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GPU acceleration and supported by the current CUDA toolkits and drivers.
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NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG,
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or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in
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src/MAKE/Makefile.foo) should be consistent with that specified
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when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar).
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EXAMPLE BUILD PROCESS
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EXAMPLE CONVENTIONAL BUILD PROCESS
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--------------------------------
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cd ~/lammps/lib/gpu
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