Performance analysis and optimization of the FFTXlib on the Intel knights landing architecture

In this paper, we address the decreasing performance of the FFTXlib, the Fast Fourier Transformation (FFT) kernel of Quantum ESPRESSO, when scaling to a full KNL node. An increased performance in the FFTXlib will likewise increase the performance of the entire Quantum ESPRESSO code one of the most used plane-wave DFT codes in the community of material science. Our approach focuses on, first, overlapping computation and communication and, second, decreasing resource contention for higher compute efficiency. In order to achieve this we use the OmpSs programming model based on task dependencies. We allow overlapping of computation and communication by converting all steps of the FFT into tasks following a flow dependency. In the same way, we decrease resource contention by converting each FFT into an individual task that can be scheduled asynchronously. In both cases, multiple FFTs can be computed in parallel. The task-based optimizations are implemented in the FFTXlib and show up to 10% runtime reduction on the already highly optimized version. Since the task scheduling is done dynamically during execution by the parallel runtime, not statically by the user, it also frees the user from finding the ideal parallel configuration himself.We gratefully acknowledge the support of the MaX and POP projects, which have received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676598 and 676553, respectively.Peer ReviewedPostprint (author's final draft

Partial aggregation for collective communication in distributed memory machines

High Performance Computing (HPC) systems interconnect a large number of Processing Elements (PEs) in high-bandwidth networks to simulate complex scientific problems. The increasing scale of HPC systems poses great challenges on algorithm designers. As the average distance between PEs increases, data movement across hierarchical memory subsystems introduces high latency. Minimizing latency is particularly challenging in collective communications, where many PEs may interact in complex communication patterns. Although collective communications can be optimized for network-level parallelism, occasional synchronization delays due to dependencies in the communication pattern degrade application performance. To reduce the performance impact of communication and synchronization costs, parallel algorithms are designed with sophisticated latency hiding techniques. The principle is to interleave computation with asynchronous communication, which increases the overall occupancy of compute cores. However, collective communication primitives abstract parallelism which limits the integration of latency hiding techniques. Approaches to work around these limitations either modify the algorithmic structure of application codes, or replace collective primitives with verbose low-level communication calls. While these approaches give fine-grained control for latency hiding, implementing collective communication algorithms is challenging and requires expertise knowledge about HPC network topologies. A collective communication pattern is commonly described as a Directed Acyclic Graph (DAG) where a set of PEs, represented as vertices, resolve data dependencies through communication along the edges. Our approach improves latency hiding in collective communication through partial aggregation. Based on mathematical rules of binary operations and homomorphism, we expose data parallelism in a respective DAG to overlap computation with communication. The proposed concepts are implemented and evaluated with a subset of collective primitives in the Message Passing Interface (MPI), an established communication standard in scientific computing. An experimental analysis with communication-bound microbenchmarks shows considerable performance benefits for the evaluated collective primitives. A detailed case study with a large-scale distributed sort algorithm demonstrates, how partial aggregation significantly improves performance in data-intensive scenarios. Besides better latency hiding capabilities with collective communication primitives, our approach enables further optimizations of their implementations within MPI libraries. The vast amount of asynchronous programming models, which are actively studied in the HPC community, benefit from partial aggregation in collective communication patterns. Future work can utilize partial aggregation to improve the interaction of MPI collectives with acclerator architectures, and to design more efficient communication algorithms

Methodology for malleable applications on distributed memory systems

A la portada logo BSC(English) The dominant programming approach for scientific and industrial computing on clusters is MPI+X. While there are a variety of approaches within the node, denoted by the ``X'', Message Passing interface (MPI) is the standard for programming multiple nodes with distributed memory. This thesis argues that the OmpSs-2 tasking model can be extended beyond the node to naturally support distributed memory, with three benefits: First, at small to medium scale the tasking model is a simpler and more productive alternative to MPI. It eliminates the need to distribute the data explicitly and convert all dependencies into explicit message passing. It also avoids the complexity of hybrid programming using MPI+X. Second, the ability to offload parts of the computation among the nodes enables the runtime to automatically balance the loads in a full-scale MPI+X program. This approach does not require a cost model, and it is able to transparently balance the computational loads across the whole program, on all its nodes. Third, because the runtime handles all low-level aspects of data distribution and communication, it can change the resource allocation dynamically, in a way that is transparent to the application. This thesis describes the design, development and evaluation of OmpSs-2@Cluster, a programming model and runtime system that extends the OmpSs-2 model to allow a virtually unmodified OmpSs-2 program to run across multiple distributed memory nodes. For well-balanced applications it provides similar performance to MPI+OpenMP on up to 16 nodes, and it improves performance by up to 2x for irregular and unbalanced applications like Cholesky factorization. This work also extended OmpSs-2@Cluster for interoperability with MPI and Barcelona Supercomputing Center (BSC)'s state-of-the-art Dynamic Load Balance (DLB) library in order to dynamically balance MPI+OmpSs-2 applications by transparently offloading tasks among nodes. This approach reduces the execution time of a microscale solid mechanics application by 46% on 64 nodes and on a synthetic benchmark, it is within 10% of perfect load balancing on up to 8 nodes. Finally, the runtime was extended to transparently support malleability for pure OmpSs-2@Cluster programs and interoperate with the Resources Management System (RMS). The only change to the application is to explicitly call an API function to control the addition or removal of nodes. In this regard we additionally provide the runtime with the ability to semi-transparently save and recover part of the application status to perform checkpoint and restart. Such a feature hides the complexity of data redistribution and parallel IO from the user while allowing the program to recover and continue previous executions. Our work is a starting point for future research on fault tolerance. In summary, OmpSs-2@Cluster expands the OmpSs-2 programming model to encompass distributed memory clusters. It allows an existing OmpSs-2 program, with few if any changes, to run across multiple nodes. OmpSs-2@Cluster supports transparent multi-node dynamic load balancing for MPI+OmpSs-2 programs, and enables semi-transparent malleability for OmpSs-2@Cluster programs. The runtime system has a high level of stability and performance, and it opens several avenues for future work.(Español) El modelo de programación dominante para clusters tanto en ciencia como industria es actualmente MPI+X. A pesar de que hay alguna variedad de alternativas para programar dentro de un nodo (indicado por la "X"), el estandar para programar múltiples nodos con memoria distribuida sigue siendo Message Passing Interface (MPI). Esta tesis propone la extensión del modelo de programación basado en tareas OmpSs-2 para su funcionamiento en sistemas de memoria distribuida, destacando 3 beneficios principales: En primer lugar; a pequeña y mediana escala, un modelo basado en tareas es más simple y productivo que MPI y elimina la necesidad de distribuir los datos explícitamente y convertir todas las dependencias en mensajes. Además, evita la complejidad de la programacion híbrida MPI+X. En segundo lugar; la capacidad de enviar partes del cálculo entre los nodos permite a la librería balancear la carga de trabajo en programas MPI+X a gran escala. Este enfoque no necesita un modelo de coste y permite equilibrar cargas transversalmente en todo el programa y todos los nodos. En tercer lugar; teniendo en cuenta que es la librería quien maneja todos los aspectos relacionados con distribución y transferencia de datos, es posible la modificación dinámica y transparente de los recursos que utiliza la aplicación. Esta tesis describe el diseño, desarrollo y evaluación de OmpSs-2@Cluster; un modelo de programación y librería que extiende OmpSs-2 permitiendo la ejecución de programas OmpSs-2 existentes en múltiples nodos sin prácticamente necesidad de modificarlos. Para aplicaciones balanceadas, este modelo proporciona un rendimiento similar a MPI+OpenMP hasta 16 nodos y duplica el rendimiento en aplicaciones irregulares o desbalanceadas como la factorización de Cholesky. Este trabajo incluye la extensión de OmpSs-2@Cluster para interactuar con MPI y la librería de balanceo de carga Dynamic Load Balancing (DLB) desarrollada en el Barcelona Supercomputing Center (BSC). De este modo es posible equilibrar aplicaciones MPI+OmpSs-2 mediante la transferencia transparente de tareas entre nodos. Este enfoque reduce el tiempo de ejecución de una aplicación de mecánica de sólidos a micro-escala en un 46% en 64 nodos; en algunos experimentos hasta 8 nodos se pudo equilibrar perfectamente la carga con una diferencia inferior al 10% del equilibrio perfecto. Finalmente, se implementó otra extensión de la librería para realizar operaciones de maleabilidad en programas OmpSs-2@Cluster e interactuar con el Sistema de Manejo de Recursos (RMS). El único cambio requerido en la aplicación es la llamada explicita a una función de la interfaz que controla la adición o eliminación de nodos. Además, se agregó la funcionalidad de guardar y recuperar parte del estado de la aplicación de forma semitransparente con el objetivo de realizar operaciones de salva-reinicio. Dicha funcionalidad oculta al usuario la complejidad de la redistribución de datos y las operaciones de lectura-escritura en paralelo, mientras permite al programa recuperar y continuar ejecuciones previas. Este es un punto de partida para futuras investigaciones en tolerancia a fallos. En resumen, OmpSs-2@Cluster amplía el modelo de programación de OmpSs-2 para abarcar sistemas de memoria distribuida. El modelo permite la ejecución de programas OmpSs-2 en múltiples nodos prácticamente sin necesidad de modificarlos. OmpSs-2@Cluster permite además el balanceo dinámico de carga en aplicaciones híbridas MPI+OmpSs-2 ejecutadas en varios nodos y es capaz de realizar maleabilidad semi-transparente en programas OmpSs-2@Cluster puros. La librería tiene un niveles de rendimiento y estabilidad altos y abre varios caminos para trabajos futuro.Arquitectura de computador