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(parent: 20b3039) | patch
Calculate FEP (GPU) splines for all atoms.
authorMagnus Lundborg <magnus.lundborg@scilifelab.se>
Mon, 13 Sep 2021 18:08:15 +0000 (18:08 +0000)
committerMagnus Lundborg <magnus.lundborg@scilifelab.se>
Mon, 13 Sep 2021 18:08:15 +0000 (18:08 +0000)
commita2084d8287a631ba554fd4fd674f3502d9746c90
tree717ec3c6d3d869f8cb23918ee4075460323fcbaftree | snapshot
parent20b3039717a19c579f48489c7755852cc8d66946commit | diff
Calculate FEP (GPU) splines for all atoms.

Since charges can be 0 in one state, but not in the other, the splines
still need to be calculated. This was already ensured by c_skipNeutralAtoms
being false, but this commit makes that more clear.

Refs: #4139
src/gromacs/ewald/pme_gather.cu diff | blob | history
src/gromacs/ewald/pme_gpu_calculate_splines.cuh diff | blob | history
src/gromacs/ewald/pme_spread.clh diff | blob | history
src/gromacs/ewald/pme_spread.cu diff | blob | history
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