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Dear all, I am implementing a Molecular Dynamics (MD) code using the DMSWARM interface. In the MD simulations we evaluate on each particle (atoms) some kind of scalar functional using data from the neighbouring atoms. My problem lies in the
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<meta charset="us-ascii"></head><body><pre style="font-family: sans-serif; font-size: 100%; white-space: pre-wrap; word-wrap: break-word">Dear all,
I am implementing a Molecular Dynamics (MD) code using the DMSWARM interface. In the MD simulations we evaluate on each particle (atoms) some kind of scalar functional using data from the neighbouring atoms. My problem lies in the parallel implementation of the model, because sometimes, some of these neighbours lie on a different processor.
This is usually solved by using ghost particles. A similar approach (with nodes instead) is already implemented for other PETSc mesh structures like DMPlexConstructGhostCells. Unfortunately, I don't see this kind of constructs for DMSWARM. Am I missing something?
I this could be done by applying a buffer region by exploiting the background DMDA mesh that I already use to do domain decomposition. Then using the buffer region of each cell to locate the ghost particles and finally using VecCreateGhost. Is this feasible? Or is there an easier approach using other PETSc functions.
Thank you,
Miguel
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