Integrates DMR middleware into GROMACS for dynamic MPI process adaptation in molecular dynamics simulations and evaluates node-hour savings on MareNostrum 5 for bursty workloads.
IEEE Transactions on Computers 70, 1443–1457 (Sep 2020)
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Malleable Molecular Dynamics Simulations with GROMACS and DMR
Integrates DMR middleware into GROMACS for dynamic MPI process adaptation in molecular dynamics simulations and evaluates node-hour savings on MareNostrum 5 for bursty workloads.