Another successful online training event !

 

Our last Extended Software Development Workshop (ESDW) took place on the 18th-22nd January[1], and given its length (5 days) and it’s nature (theory and hands-on training sessions) it was a real success! “The workshop went very well, participants seem to have enjoyed and they lasted until the end !”, said organiser Jony Castagna, computational scientist and E-CAM programmer at UKRI STFC Daresbury Laboratory. The event, organised at the CECAM-UK-DARESBURY Node[2], focused on HPC for mesoscale simulation, and aimed at introducing participants to Dissipative Particle Dynamics (DPD) and the mesoscale simulation package DL_MESO [3] (DL_MESO_DPD). DL_MESO is developed at UKRI STFC Daresbury by Michael Seaton, computational chemist at Daresbury and also an organiser of this event.

Another component of this workshop was parallel programming of hybrid CPU-GPU systems. In particular, DL_MESO has recently been ported to multi-GPU architectures[4] and runs efficiently up to 4096 GPUs, an effort supported by E-CAM (thank you Jony!). Part of this workshop was dedicated to theory lectures and hands-on sessions on GPU architectures and OpenACC (NVidia DLI course) given by Jony, which is an NVidia DLI Certified Instructor. He said “The intention is not only to port mesoscale solvers on GPUs, but also to expose the community to this new programming paradigm, which they can benefit from in their own fields of research”.

All sessions in this ESDW were followed by discussions and hands-on exercises. Organisers were supported by another STFC colleague and former E-CAM post-doc Silvia Chiacchiera. One of the participants wrote “Thank you so much for your effort. This workshop will cause a significant shift in my thinking and approach”.

21 people registered for to the event; but by the third day there were only 9… from which 5 lasted until the last session! A picture taken from the last session talks by itself 🙂

Do you want to join our next training event ? Check out our programme :

Full calendar at https://www.e-cam2020.eu/calendar/.

 

References

[1] https://www.cecam.org/workshop-details/8

[2] https://www.cecam.org/cecam-uk-daresbury

[3] Seaton M.A. et al. “DL_MESO: highly scalable mesoscale simulations”, Molecular Simulation 2013, 39 http://www.cse.clrc.ac.uk/ccg/software/DL_MESO/

[4] J. Castagna, X. Guo, M. Seaton and A. O’Cais, “Towards extreme scale dissipative particle dynamics simulations using multiple GPGPUs”,
Computer Physics Communications, 2020, 107159
DOI: 10.1016/j.cpc.2020.107159

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Topics in Classical MD – Extended Software Development Workshop

E-CAM is organising an Extended Software Development Workshop in Topics in Classical MD from 3 to 12 April 2019, which is a major coding initiative that will combine lectures; coding sessions and hands-on training.

Topics at this workshop will include using and extending modern MD software in the domains of:

  • advanced path sampling methods (and the software package OpenPathSampling)
  • metadynamics and the calculation of collective variables (and the software package PLUMED)
  • machine learning for molecular dynamics simulatons (including local structure recognition and representation of potential energy surfaces).

In addition, this workshop will feature an emphasis on performance testing and benchmarking software, with particular focus on high performance computing.

This is a great opportunity to bring your software development project in all specialist domains of Classical MD and spend two weeks in the beautiful city of Lyon with other peers and with experienced coders. More information and apply through the CECAM website at: https://www.cecam.org/workshop-1802.html.

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Scientific reports from the 2018 E-CAM workshops are now available on our website

 

The scientific reports* from the following workshops conducted in year 3 of the project E-CAM (2018):

  1. E-CAM Scoping Workshop: “Solubility prediction”, 14 – 15 May 2018, Ecole Normale Supérieure de Lyon, France,
  2. E-CAM Scoping Workshop: “Dissipative particle dynamics: Where do we stand on predictive application?”, 24 – 26 April 2018, Daresbury Laboratory, United Kingdom,
  3. E-CAM Extended Software Development Workshop 11: “Quantum Dynamics”, 18 – 29 June 2018, Maison de la Simulation, France,

are now available for download on our website at this location. Furthermore, they will also be integrated in the CECAM Report of Activities for 2018, published every year on the website www.cecam.org.

 

*© CECAM 2018, all rights reserved.

Please address any comments or questions to info@e-cam2020.eu.

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High Throughput Computing Workshop

E-CAM is organising a one week (16-20 July 2018) Extended Software Development Workshop in Turin, Italy that will focus on intelligent high throughput computing (HTC) as a technique that crosses many domains within the molecular simulation community in general and the E-CAM community in particular. The workshop will be a hybrid learning/coding event targeted at scientists with particular problems to solve. There will be 3 days of tutorial content presenting 3 different task management frameworks and 2 days code development time with the framework developers to help you integrate them into your application. Continue reading…

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