2 Highlights from E-CAM

Software Developments

• E-CAM software library: During the lifetime of the project we built a library of software with more than 200 contributions in the areas of classical molecular dynamics ( WP1), electronic structure ( WP2), quantum dynamics ( WP3) and meso- and multi-scale modelling ( WP4). Many of these have applications in industry and are targeted at solving an industrial problem. E-CAM’s software modules satisfy the E-CAM style guidelines for best-practice programming, documentation and testing.

– The community of users is large, and in some of our WPs external contributions to the software were provided in majority from contributors not funded by the project. This is the case of WP2 and WP3, with 51% and 63% of the total number of E-CAM modules produced from participants to the Extended Software

Development Workshops (ESDWs) and from collaborations, respectively.

• E-CAM has developed transversal libraries aimed at tackling issues that become increasingly important when running applications at scale, in particular relating to the coordination of an ensemble of petascale calculations, and load balancing:

– High Throughput Computing library (jobqueue_features) [1]: the library addresses interactive HTC workloads with HPC characteristics, dynamic task-scheduling leveraging the data analytics framework Dask and providing the ability to run multi-node tasks, and on heterogeneous resources (GPU, KNL, ...). In a prototypical application, the HTC library coupled with the OpenPathSampling code for rare events is being used to study the dynamical transitions of the binding/unbinding reaction of the SARS-CoV-2 main protease.

– Load Balancing Library (ALL): ALL provides an easy and portable way to include dynamic load balancing into particle based simulation codes, improving the code scalability and the size of systems that can be simulated. The library has significant applicability in codes from the E-CAM community and beyond, and is already implemented in several codes (including the flagship code HemeLB from the CompBioMed CoE [2]).

• Multi-GPU version of DL_MESO_DPD [3]: The current multi-GPU version of DL_MESO_DPD scales with an 85% parallel efficiency up to 4096 GPUs. This version of the code also includes the ALL library for load balancing, and the Kokkos library for accelerator performance portability has been investigated.

• Electronic structure library(ESL) [4]: The goal of the Electronic Structure Library (ESL) is to develop and maintain a set of common libraries for the electronic structure community. E-CAM has been working closely with the ESL for some years now, and we provided support for this community effort through our ESDWs in WP 2 -

Electronic Structure, and the access to our experts on code development.

• Development of the OpenPathSampling (OPS) package: E-CAM has been supporting the development of rare events sampling methods [5] and the OPS library [6],[7], a Python library to facilitate path sampling simulations.

OPS was interfaced with MD codes such as LAMMPS and GROMACS to take advantage of their high scalability.

Furthermore, OPS was also integrated with our HTC library to run on the largest HPC sites in Europe.

• Development of n2p2, a package that provides ready-to-use software for high-dimensional neural network potentials in computational physics and chemistry. One of the major advantages of n2p2 from the user’s perspective is its integration in LAMMPS, as a user contributed package, which allows one to run massively parallelised molecular dynamics simulations with pre-trained neural network potentials.

• In a collaboration with the CoE MaX and the NCCR MARVEL, we have developed a new procedure for automatically generating Maximally-Localised Wannier functions (MLWFs) for high-throughput frameworks[8]. This work can facilitate the development of novel materials.

Training

• Extended Software Development Workshop (ESDW)s and transversal training events: we held 18 ESDWs during E-CAM, and 12 transversal training events, 8 of which in collaboration with PRACE. In total, we trained 474 people during the E-CAM project on topics such as co-design of applications, code rewriting to improve performance, HPC best programming practices, and others.

• Online training infrastructure: we built a training portal which now includes training material for more than 100 topics. The portal is built using Clowder, a scalable data repository to share, organize and analyze data.

It is intended to support the training aspects of future or ongoing E-CAM events and to build a repository of training/background material by integrating new material from those events. It also allows contributors to the repository to disseminate their training/expository material more widely. The portal includes material ranging from talks focused on state of the art methods to tutorials on the writing of robust software and performance optimization on massively parallel computer platforms. This project will be further developed in the future via co-funding from CECAM, MaX and the NCCR MARVEL.

• E-CAM has assisted in the creation of the LearnHPC project which leverages the European Environment for Scientific Software Installations (EESSI) and Magic Castle to create dynamic, event-specific HPC training clusters in public clouds (such as AWS, Azure, GCP and OpenStack). LearnHPC has been awarded resources from the

Fenix Research Infrastructure and is in discussion with PRACE as a candidate for remote learning resource for

PRACE courses.

Industry

• Pilot projects: E-CAM supported academic and industrial research via a set of pilot projects focused on industrially oriented problems, sustained by E-CAM postdoctoral researchers supervised by scientists in the team. Ten of our pilot projects were coordinated with industrial counterparts.

• Industry events: we organised industry focused scoping workshops where academics outlined the major advances to be expected in the workshop interest area and industrialists outlined specific items that they wished to see developed and the kind of support that they required. We held 7 scoping workshops, where 58 industrial researchers had access to expertise and discussions in simulation and modeling. Five of these events were co-organised with industry.

• To further expand the portfolio of activities targeted at industrialists, E-CAM has established a series of new events targeted at training interested industrial researchers on the simulation and modelling techniques implemented in specific codes and in the direct use of this software for their industrial applications.

– The first event of this kind took place on the 16th April, and focused on the area of meso– and multiscale simulations (WP 4) and on the flagship code DL_MESO. A second event is scheduled, in collaboration with the SME BiKi Technologies.

• Molecular biosensor: E-CAM supported the development and optimisation of a new type of biosensor for diagnostics, which is now evolving into a commercial product and a start-up. At the heart of this ongoing story are advanced simulation using massively parallel computation, rare-event methods and training.

Outreach

• EKHAM the Comic: Identifying exciting and original tools to engage the general public with advanced research is an intriguing and non-trivial challenge for the scientific community. E-CAM decided to try something unusual, and developed a collaboration with experts and artists to use comics to talk about HPC and simulation and modelling. Our Comic book was presented at the 2020 Lucca Comics&Games Festival; at the “Science Web

Festival” 2021 Ed. and it was the subject of an interview in the Spanish TV. So far, our comic book was read 2’184 times and downloaded 1’269 times.

• Scientific publications: we produced 43 publications during E-CAM, and at least 3 others are in preparation.

These papers reported the development of new algorithms and associated software. Some are related to community packages to which we have contributed. Our publications have 1956 citations to date.

• E-CAM webpage on the CECAM website: To expand the access points to E-CAM we developed an E-CAM webpage on the CECAM website. CECAM is the coordinator of E-CAM and plays a critical role in E-CAM’s sustainability. This initiative ensures that E-CAM’s most important results continue to be disseminated and communicated to the target groups even after the EU funding period. Activities planned beyond March 2021 will also be reported here.