MOIL-opt: Energy-Conserving Molecular Dynamics on a GPU/CPU system. 2011

A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
Institute for Computational Engineering and Sciences, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin Texas 78712.

We report an optimized version of the molecular dynamics program MOIL that runs on a shared memory system with OpenMP and exploits the power of a Graphics Processing Unit (GPU). The model is of heterogeneous computing system on a single node with several cores sharing the same memory and a GPU. This is a typical laboratory tool, which provides excellent performance at minimal cost. Besides performance, emphasis is made on accuracy and stability of the algorithm probed by energy conservation for explicit-solvent atomically-detailed-models. Especially for long simulations energy conservation is critical due to the phenomenon known as "energy drift" in which energy errors accumulate linearly as a function of simulation time. To achieve long time dynamics with acceptable accuracy the drift must be particularly small. We identify several means of controlling long-time numerical accuracy while maintaining excellent speedup. To maintain a high level of energy conservation SHAKE and the Ewald reciprocal summation are run in double precision. Double precision summation of real-space non-bonded interactions improves energy conservation. In our best option, the energy drift using 1fs for a time step while constraining the distances of all bonds, is undetectable in 10ns simulation of solvated DHFR (Dihydrofolate reductase). Faster options, shaking only bonds with hydrogen atoms, are also very well behaved and have drifts of less than 1kcal/mol per nanosecond of the same system. CPU/GPU implementations require changes in programming models. We consider the use of a list of neighbors and quadratic versus linear interpolation in lookup tables of different sizes. Quadratic interpolation with a smaller number of grid points is faster than linear lookup tables (with finer representation) without loss of accuracy. Atomic neighbor lists were found most efficient. Typical speedups are about a factor of 10 compared to a single-core single-precision code.

UI MeSH Term Description Entries

Related Publications

A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
November 2012, Journal of chemical theory and computation,
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
July 2020, The Journal of chemical physics,
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
September 2011, Journal of computational chemistry,
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
September 2023, Physical chemistry chemical physics : PCCP,
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
January 2022, Sensors (Basel, Switzerland),
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
May 2019, Journal of chemical theory and computation,
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
October 2012, The Journal of chemical physics,
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
November 2021, Journal of chemical theory and computation,
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
June 2017, BMC bioinformatics,
A Peter Ruymgaart, and Alfredo E Cardenas, and Ron Elber
April 2013, Journal of chemical theory and computation,
Copied contents to your clipboard!