Lawrence Meadows

Atılım Güneş Baydin, Lei Shao, Wahid Bhimji et al.

Probabilistic programming languages (PPLs) are receiving widespread attention for performing Bayesian inference in complex generative models. However, applications to science remain limited because of the impracticability of rewriting complex scientific simulators in a PPL, the computational cost of inference, and the lack of scalable implementations. To address these, we present a novel PPL framework that couples directly to existing scientific simulators through a cross-platform probabilistic execution protocol and provides Markov chain Monte Carlo (MCMC) and deep-learning-based inference compilation (IC) engines for tractable inference. To guide IC inference, we perform distributed training of a dynamic 3DCNN--LSTM architecture with a PyTorch-MPI-based framework on 1,024 32-core CPU nodes of the Cori supercomputer with a global minibatch size of 128k: achieving a performance of 450 Tflop/s through enhancements to PyTorch. We demonstrate a Large Hadron Collider (LHC) use-case with the C++ Sherpa simulator and achieve the largest-scale posterior inference in a Turing-complete PPL.

Amrita Mathuriya, Deborah Bard, Peter Mendygral et al.

Deep learning is a promising tool to determine the physical model that describes our universe. To handle the considerable computational cost of this problem, we present CosmoFlow: a highly scalable deep learning application built on top of the TensorFlow framework. CosmoFlow uses efficient implementations of 3D convolution and pooling primitives, together with improvements in threading for many element-wise operations, to improve training performance on Intel(C) Xeon Phi(TM) processors. We also utilize the Cray PE Machine Learning Plugin for efficient scaling to multiple nodes. We demonstrate fully synchronous data-parallel training on 8192 nodes of Cori with 77% parallel efficiency, achieving 3.5 Pflop/s sustained performance. To our knowledge, this is the first large-scale science application of the TensorFlow framework at supercomputer scale with fully-synchronous training. These enhancements enable us to process large 3D dark matter distribution and predict the cosmological parameters $Ω_M$, $σ_8$ and n$_s$ with unprecedented accuracy.

Atılım Güneş Baydin, Lukas Heinrich, Wahid Bhimji et al.

We present a novel probabilistic programming framework that couples directly to existing large-scale simulators through a cross-platform probabilistic execution protocol, which allows general-purpose inference engines to record and control random number draws within simulators in a language-agnostic way. The execution of existing simulators as probabilistic programs enables highly interpretable posterior inference in the structured model defined by the simulator code base. We demonstrate the technique in particle physics, on a scientifically accurate simulation of the tau lepton decay, which is a key ingredient in establishing the properties of the Higgs boson. Inference efficiency is achieved via inference compilation where a deep recurrent neural network is trained to parameterize proposal distributions and control the stochastic simulator in a sequential importance sampling scheme, at a fraction of the computational cost of a Markov chain Monte Carlo baseline.

Peter Boyle, Michael Chuvelev, Guido Cossu et al.

We discuss practical methods to ensure near wirespeed performance from clusters with either one or two Intel(R) Omni-Path host fabric interfaces (HFI) per node, and Intel(R) Xeon Phi(TM) 72xx (Knight's Landing) processors, and using the Linux operating system. The study evaluates the performance improvements achievable and the required programming approaches in two distinct example problems: firstly in Cartesian communicator halo exchange problems, appropriate for structured grid PDE solvers that arise in quantum chromodynamics simulations of particle physics, and secondly in gradient reduction appropriate to synchronous stochastic gradient descent for machine learning. As an example, we accelerate a published Baidu Research reduction code and obtain a factor of ten speedup over the original code using the techniques discussed in this paper. This displays how a factor of ten speedup in strongly scaled distributed machine learning could be achieved when synchronous stochastic gradient descent is massively parallelised with a fixed mini-batch size. We find a significant improvement in performance robustness when memory is obtained using carefully allocated 2MB "huge" virtual memory pages, implying that either non-standard allocation routines should be used for communication buffers. These can be accessed via a LD\_PRELOAD override in the manner suggested by libhugetlbfs. We make use of a the Intel(R) MPI 2019 library "Technology Preview" and underlying software to enable thread concurrency throughout the communication software stake via multiple PSM2 endpoints per process and use of multiple independent MPI communicators. When using a single MPI process per node, we find that this greatly accelerates delivered bandwidth in many core Intel(R) Xeon Phi processors.