In practice, standard scheduling of parallel computing jobs almost always leaves significant portions of the available hardware unused, even with many jobs still waiting in the queue. The simple reason is that the resource requests of these waiting jobs are fixed and do not match the available, unused resources. However, with alternative but existing and well-established techniques it is possible to achieve a fully automated, adaptive parallelism that does not need pre-set, fixed resources. Here, we demonstrate that such an adaptively parallel program can run productively on a machine that is traditionally considered "full" and thus can indeed fill in all such scheduling gaps, even in real-life situations on large supercomputers in which a fixed-size job could not have started. keywords adaptive parallelism, malleable parallelism, scheduling, genetic algorithms, non-deterministic global optimization

A new parallel high-performance computing setup, which can use every little bit of computing resources left over by traditional scheduling, regardless how small or big it may be. This enables HPC providers to achieve 100 percent load on their machines at all times, and it enables HPC users to get substantial computing time on HPC systems that are "full" with traditional jobs.<br>

A new parallel high-performance computing setup, which can use every little bit of computing resources left over by traditional scheduling, regardless how small or big it may be. This enables HPC providers to achieve 100 percent load on their machines at all times, and it enables HPC users to get substantial computing time on HPC systems that are "full" with traditional jobs.<br>

We present a general molecular framework assembly algorithm that takes a largely arbitrary molecular fragment database and a user-supplied target template graph as input. Automatic assembly of molecular fragments from the database, following a prescribed, user-supplied set of connection rules, then turns the template graph into an actual, chemically reasonable molecular framework. Assembly capabilities of our algorithm are tested by producing several abstract, closed-loop shapes. To indicate a few of many possible application areas we demonstrate a host–guest complex and a road toward catalysis. Postassembly substituent exchange can be used to produce electric fields of desired values at desired points inside the framework or at its surface as a stepping stone toward rationally designed, artificial heterogeneous catalysts.

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