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As per the NNPot implementation
src/gromacs/applied_forces/metatomic/metatomic_forceprovider.cpp
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Luthaf
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src/gromacs/applied_forces/metatomic/metatomic_forceprovider.cpp
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Luthaf
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src/gromacs/applied_forces/metatomic/metatomic_forceprovider.cpp
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| real* data_ptr = reinterpret_cast<real*>(positions_.data()); | ||
| const size_t n_reals = static_cast<size_t>(n_atoms) * 3; | ||
| mpiComm_.sumReduce(gmx::ArrayRef<real>(data_ptr, data_ptr + n_reals)); | ||
| mpiComm_.sumReduce(3 * numInput, positions_.data()->as_vec()); |
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So sumReduce is used to do a gather here, correct? There is no gather primitive instead? (I guess it does not matter since this will go away)
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Not from a quick reading but also yeah it's going the way of the dodo anyway
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This is in a good state, let's merge and keep improving it in the next PR!
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No
vesininvolved, so should be good for upstream too. Also got faster... and takes the cutoff from the model, so win-win.So 2x the first
vesinversion.Same design as #1.
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