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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)

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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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