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Taming the HPC Software Stack Fragmentation Problem
21.07.2026
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_systems = ['cluster:gpu', 'cluster:cpu']     valid_prog_environs = ['gnu-mpi']     modules = ['gcc/12.3.0', 'openmpi/4.1.5', 'gromacs/2023.3']     executable = 'gmx_mpi mdrun'     executable_opts = [        '-s', 'benchMEM.tpr', '-nsteps', '1000