ParaDiS with precipitates optimized for Puhti

Discrete dislocation dynamics (DDD) simulations usually treat with “pure” crystals and dislocations in them. An extension of the ParaDIS DDD code (LLNL, that includes dislocation/precipitate interactions has been developed (E-CAM module: ParaDiS with precipitates).

This module provides a guide for optimal porting of the ParaDiS with precipitates to the Puhti supercomputer at CSC, Finland. Puhti is an Atos BullSequana X400 system consisting of 682 nodes each with two 20-core Intel Cascade Lake CPUs (Intel Xeon Gold 6230, 2.1GHz). By choosing a suitable compiler and compiler optimization flags, the application works more efficiently on the target platform. On Puhti, Intel compilers with AVX-512 vector sets gives the best performance for ParaDiS with precipitates.

Purpose of Module

This module helps to run simulations of the ParaDiS with precipitates more efficiently. By using a suitable set of optimization flags for compilers, especially the one determining vectorization type, the best library routines can be chosen.

Background Information

The module is based on the ParaDiS ( extension ParaDiS with precipitates.

Building and Testing

Build instructions for ParaDiS with precipitates are provided with the extension.

Different compilers and compiler options were tested to find the most optimal ones for the Puhti supercomputer. Figure 1 (below) shows a comparison of normalized running times between different vectorization extensions and compilers. On the Puhti platform, Intel compilers with AVX-512 helps the application to achieve the best performance.

Table 1 presents a comparison of different optimization flags for the Intel compiler. The optimal performance is reached with the compiler options: -O2 -axCASCADELAKE.


Fig. 7 Figure 1: Comparison of normalized times between different compilers and vectorization extensions (smaller is better)

Table 1: Comparison between different optimization flag options

Flags Time (s)
-O2 -axCORE-AVX2 273
-O2 -axCORE_AVX2 -mtune=cascadelake 338
-O2 -axCORE-AVX2 -mtune=broadwell 298
-O2 -axCOMMON-AVX512 321
-O2 -axCORE-AVX512 249
-O2 -axCASCADELAKE -mtune=cascadelake 280

In the ParaDiS with precipitates optimized to HPC environment, it’s written that using multi threads through the hybrid OpenMP and MPI model speeds up the calculation up a factor of 1.5, especially for the large-scale simulations. However, this combination did not give an advantage of performance on the Puhti. Thus, using single thread for each MPI process is recommended.

Source Code

Source code modifications for the extension ParaDiS with precipitates are available here: