Improving Performance on Replica-Exchange Molecular Dynamics Simulations by Optimizing GPU Core Utilization

While GPUs are the main players of the accelerating devices on high performance computing systems, their performance depends on how to utilize a numerous number of cores in parallel on each device. Typically, a loop structure with a number of iterations is assigned to a device to utilize their cores to map calculations in iterations so that there must be enough count of iterations to fill the thousands of GPU cores in the high-end GPUs.