NAMSA

Abstract

In NAMSA, we introduce two main solutions to address the limitations of MSA-type algorithms for simulation of electron scattering/microscopy data: just-in-time compilation and work partitioning via MPI and GPU-to-GPU communication. First, the just-in-time (JIT) compilation strategy produces optimally tuned CUDA C++ kernels due to the data layout being perfectly known at runtime and compiled via calls from the Python interpreter. NAMSA automatically optimizes the 2-D FFT planning, and CUDA multi-streams scheduling/launching of probe simulations. With NAMSA, we can simulate electron scattering/microscopy on hundreds to thousands of GPUs, while removing the major limitations of memory and bandwidth from MSA.