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oneMD: A Molecular Dynamics Simulator in Modern C++ and SYCL

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15 Mar 2021CPOL10 min read
oneMD is a molecular dynamics simulator coded in C++ 17 designed to take advantage of hardware data parallelism across a diverse set of devices and architectures using Intel's oneAPI framework and SYCL -- the successor to the OpenCL standard for parallel processing
oneMD is a new molecular dynamics simulator designed to take advantage of SIMD and GPU and FPGA hardware data parallelism and acceleration using Intel's oneAPI development framework and the DPC++ toolchain which implements the SYCL specification. The simulator is designed to be both cross-platform and cross-arch and can also be built with ordinary C++ toolchains without SYCL like MSVC. This article will be my development journal for the project documenting my journey learning modern C++ and SYCL and using Intel's DevCloud environment for testing oneMD on CPU, GPU, and FPGA hardware.


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This article, along with any associated source code and files, is licensed under The Code Project Open License (CPOL)


About the Author

Allister Beharry
Software Developer
Trinidad and Tobago Trinidad and Tobago
I've been programming computers as a hobby and professionally for more than 20 years. I like both Windows and Linux. My current areas of interest are computer security, machine learning, conversational user interfaces, and .NET HPC.

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