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Merge pull request #2533 from akohlmey/pair-only-suffix

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Add pair/only option for accelerator styles
This commit is contained in:
Axel Kohlmeyer
2020-12-23 12:30:39 -05:00
committed by GitHub
parent 181ff5298f 37063ab61f
commit 06d7e5ab02
7 changed files with 92 additions and 19 deletions
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28
doc/src/package.rst
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@ -18,13 +18,16 @@ Syntax
*gpu* args = Ngpu keyword value ...
Ngpu = # of GPUs per node
zero or more keyword/value pairs may be appended
keywords = *neigh* or *newton* or *binsize* or *split* or *gpuID* or *tpa* or *device* or *blocksize*
keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *device* or *blocksize*
*neigh* value = *yes* or *no*
yes = neighbor list build on GPU (default)
no = neighbor list build on CPU
*newton* = *off* or *on*
off = set Newton pairwise flag off (default and required)
on = set Newton pairwise flag on (currently not allowed)
*pair/only* = *off* or *on*
off = apply "gpu" suffix to all available styles in the GPU package (default)
on - apply "gpu" suffix only pair styles
*binsize* value = size
size = bin size for neighbor list construction (distance units)
*split* = fraction
@ -65,7 +68,7 @@ Syntax
*no_affinity* values = none
*kokkos* args = keyword value ...
zero or more keyword/value pairs may be appended
keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* or *comm/reverse* or *cuda/aware*
keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* or *comm/reverse* or *cuda/aware* or *pair/only*
*neigh* value = *full* or *half*
full = full neighbor list
half = half neighbor list built in thread-safe manner
@ -91,6 +94,9 @@ Syntax
*cuda/aware* = *off* or *on*
off = do not use CUDA-aware MPI
on = use CUDA-aware MPI (default)
*pair/only* = *off* or *on*
off = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default)
on = use device acceleration only for pair styles (and host acceleration for others)
*omp* args = Nthreads keyword value ...
Nthread = # of OpenMP threads to associate with each MPI process
zero or more keyword/value pairs may be appended
@ -194,6 +200,14 @@ for compatibility with the package command for other accelerator
styles. Note that the newton setting for bonded interactions is not
affected by this keyword.
The *pair/only* keyword can change how any "gpu" suffix is applied.
By default a suffix is applied to all styles for which an accelerated
variant is available. However, that is not always the most effective
way to use an accelerator. With *pair/only* set to *on* the suffix
will only by applied to supported pair styles, which tend to be the
most effective in using an accelerator and their operation can be
overlapped with all other computations on the CPU.
The *binsize* keyword sets the size of bins used to bin atoms in
neighbor list builds performed on the GPU, if *neigh* = *yes* is set.
If *binsize* is set to 0.0 (the default), then bins = the size of the
@ -534,12 +548,20 @@ available (currently only possible with OpenMPI v2.0.0 or later), then
the *cuda/aware* keyword is automatically set to *off* by default. When
the *cuda/aware* keyword is set to *off* while any of the *comm*
keywords are set to *device*\ , the value for these *comm* keywords will
be automatically changed to *host*\ . This setting has no effect if not
be automatically changed to *no*\ . This setting has no effect if not
running on GPUs or if using only one MPI rank. CUDA-aware MPI is available
for OpenMPI 1.8 (or later versions), Mvapich2 1.9 (or later) when the
"MV2_USE_CUDA" environment variable is set to "1", CrayMPI, and IBM
Spectrum MPI when the "-gpu" flag is used.
The *pair/only* keyword can change how the KOKKOS suffix "kk" is applied
when using an accelerator device. By default device acceleration is
always used for all available styles. With *pair/only* set to *on* the
suffix setting will choose device acceleration only for pair styles and
run all other force computations concurrently on the host CPU.
The *comm* flags will also automatically be changed to *no*\ . This can
result in better performance for certain configurations and system sizes.
----------
The *omp* style invokes settings associated with the use of the