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update docs and sources and for changes in this branch
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@ -2146,10 +2146,6 @@ Self-explanatory. :dd
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This is a current restriction in LAMMPS. :dd
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{Cannot use pair hybrid with GPU neighbor list builds} :dt
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Neighbor list builds must be done on the CPU for this pair style. :dd
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{Cannot use pair tail corrections with 2d simulations} :dt
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The correction factors are only currently defined for 3d systems. :dd
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@ -5467,10 +5463,6 @@ Self-explanatory. :dd
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For this pair style, you cannot run part of the force calculation on
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the host. See the package command. :dd
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{GPU split param must be positive for hybrid pair styles} :dt
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See the package gpu command. :dd
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{GPUs are requested but Kokkos has not been compiled for CUDA} :dt
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Re-compile Kokkos with CUDA support to use GPUs. :dd
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@ -104,7 +104,7 @@ code (with a performance penalty due to having data transfers between
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host and GPU). :ulb,l
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The GPU package requires neighbor lists to be built on the CPU when using
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exclusion lists, hybrid pair styles, or a triclinic simulation box. :l
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exclusion lists, or a triclinic simulation box. :l
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The GPU package can be compiled for CUDA or OpenCL and thus supports
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both, Nvidia and AMD GPUs well. On Nvidia hardware, using CUDA is typically
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@ -173,12 +173,10 @@ computation will be built. If {neigh} is {yes}, which is the default,
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neighbor list building is performed on the GPU. If {neigh} is {no},
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neighbor list building is performed on the CPU. GPU neighbor list
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building currently cannot be used with a triclinic box. GPU neighbor
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list calculation currently cannot be used with
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"hybrid"_pair_hybrid.html pair styles. GPU neighbor lists are not
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compatible with commands that are not GPU-enabled. When a non-GPU
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enabled command requires a neighbor list, it will also be built on the
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CPU. In these cases, it will typically be more efficient to only use
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CPU neighbor list builds.
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lists are not compatible with commands that are not GPU-enabled. When
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a non-GPU enabled command requires a neighbor list, it will also be
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built on the CPU. In these cases, it will typically be more efficient
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to only use CPU neighbor list builds.
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The {newton} keyword sets the Newton flags for pairwise (not bonded)
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interactions to {off} or {on}, the same as the "newton"_newton.html
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@ -1,9 +1,8 @@
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This package implements GPU optimizations of various LAMMPS styles.
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Section 5.3.1 on the manual gives details of what hardware and Cuda
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Section 3.7 of the manual gives details of what hardware and Cuda
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software is required on your system, and full details on how to build
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and use this package. See the KOKKOS package, which also has
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GPU-enabled styles.
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and use this package. The KOKKOS package also has GPU-enabled styles.
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This package uses an external library provided in lib/gpu which must
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be compiled before making LAMMPS. See the lib/gpu/README file and the
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@ -65,14 +65,6 @@ E: GPU package does not (yet) work with atom_style template
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Self-explanatory.
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E: Cannot use pair hybrid with GPU neighbor list builds
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Neighbor list builds must be done on the CPU for this pair style.
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E: GPU split param must be positive for hybrid pair styles
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See the package gpu command.
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E: Cannot use package gpu neigh yes with triclinic box
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This is a current restriction in LAMMPS.
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