- DL_POLY (Classical Molecular Dynamics) and its Python meta package dlpoly-py, on a Postdoc at Queen Mary University of London. Including DL_POLY tools and workflows.
- GPU acceleration in DL_POLY
Some things you might like
Languages and frameworks I use
- C++, Fortran, Rust, shell (bash), Python, Julia, Kotlin, Lua, Javascript (+html/css), C
- MPI, CMake, HPC Schedulers (SLURM/UGE), OpenGL, Vulkan, Android (Jetpack Compose, Kotlin, C++ NDK), CUDA (C++, Fortran), OpenAcc, GCloud, AWS (lambda mostly), git, github/gitlab
Events
- Co-organiser DL_POLY Workshop 10th and 11th January 2024
Talks
- CoSeC Annual Conference 4th December 2024 - Slides
- CoSeC Annual Conference 6th December 2023 - Slides
- An updated version of the 6th December 2023 slides, QM CCMP Seminar 12th November 2024
- CCP5 AGM September 11-13th 2023 - Slides
- DARS-SWARM 2021 (June 1st - 4th) (a) Corralled Active Brownian Particles: Whirligig Beetles show a density dependent speed with MIPS-like, co-existing high and low density phases, Devereux HL (Presenting), Twomey CR, Turner MS, Thutupalli S.
- DARS-SWARM 2021 (June 1st - 4th) (b) Bottom-up models of swarming and the entropy of visual states, Devereux HL (Presenting), Turner MS.
-
Cockrell, C., Withington, M.A., Devereux, H., Elena, A., Todorov, I., Liu, Z.K., Shang, S., McCloy, J., Bingham, P. and Trachenko, K., 2024. Thermodynamics and transport in molten chloride salts and their mixtures. Physical Chemistry Chemical Physics. arXiv post-print: https://arxiv.org/abs/2501.01971v1, doi: https://doi.org/10.1039/D4CP04180A
-
Harvey L. Devereux, Margaret-Ann Withington, Cillian Cockrell, Kostya Trachenko, Alin Marin Elena, Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt, 2024 arXiv pre-print: https://arxiv.org/abs/2410.23679.
-
C. Cockrell, M. Withington, H. L. Devereux, A. M. Elena, I. T. Todorov, Z. K. Liu, S. L. Shang, J. S. McCloy, P. A. Bingham, K. Trachenko, Thermal conductivity and thermal diffusivity of molten salts: insights from molecular dynamics simulations and fundamental bounds, 2024 arXiv pre-print: https://arxiv.org/abs/2409.03775.
-
Withington, M., Devereux, H.L., Cockrell, C., Elena, A.M., Todorov, I.T., Liu, Z.K., Shang, S.L., McCloy, J.S., Bingham, P.A. and Trachenko, K., 2024. Viscosity bounds in liquids with different structure and bonding types. Physical Review B, 109(9), p.094205. https://doi.org/10.1103/PhysRevB.109. (Open Access)
-
Devereux, HL. and Turner, MS., 2023. Environmental path-entropy and collective motion. Physical Review Letters, 130(16), p.168201. https://doi.org/10.1103/PhysRevLett.130.168201 (Open Access)
-
Devereux HL, Twomey CR, Turner MS, Thutupalli S. 2021 Whirligig beetles as corralled active Brownian particles. J. R. Soc. Interface 18: 20210114. https://doi.org/10.1098/rsif.2021.0114 (arXiv pre-print: https://arxiv.org/abs/2104.03080)
-
Material Chemistry Consortium (MCC) compute time on ARCHER2, the UK National Supercomputing Service.
-
EPSRC and MRC Centre for Doctoral Training in Mathematics for Real-World Systems, EP/L015374/1 (PhD Studentship 2017-2021) Inc. 3-month fully-funded coronavirus extension.
-
Warwick-Turing AI Research Strategy Scheme Postdoc
-
HPC compute time: Joint Usage/Research Center for Interdisciplinary Large-scale Information Infrastructures” and ”High Performance Computing Infrastructure” in Japan Project ID: jh220054
https://github.com/harveydevereux - mostly for my PhD work (2017 - 2023)