Neighbor particle pair searching method, molecular dynamics calculation method and many-core processing system
A technology of molecular dynamics and search methods, applied in computing, electrical digital data processing, special data processing applications, etc., can solve problems such as data writing conflicts, low parallel efficiency, etc., to eliminate writing conflicts, correct force, and avoid writing The effect of conflict
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no. 1 example
[0060] refer to image 3 , in order to solve the above-mentioned problem of data writing conflicts between slave cores, an embodiment of the present invention provides a neighbor particle pair search method, which is suitable for many-core processing systems configured to perform molecular dynamics calculations.
[0061] As an embodiment of the present invention, the neighbor particle pair search method includes:
[0062] Each particle is used as the main particle to establish the neighbor particle pair of each particle; wherein, for each main particle, the neighbor particles of the main particle are determined among the remaining particles in the calculation area where it is located;
[0063] Thus, the neighbor particle pair information of all particles in the calculation area is established in each calculation area.
[0064] As an embodiment of the present invention, the establishment of neighbor particle pairs of each particle with each particle as the main particle refers...
no. 2 example
[0083] An embodiment of the present invention further provides a molecular dynamics calculation method using the above neighbor particle pair search method. refer to Figure 6 , Figure 6 It is a schematic flowchart of a molecular dynamics calculation method provided by the second embodiment of the present invention.
[0084] As an embodiment of the present invention, the molecular dynamics calculation method is applicable to many-core processing systems; the method includes:
[0085] Each particle is used as the main particle to establish the neighbor particle pair of each particle; wherein, for each main particle, the neighbor particles of the main particle are determined among the remaining particles in the calculation area where it is located;
[0086] Based on the neighbor particle pair information of all particles in the calculation area established in each calculation area, the force of each main particle is calculated.
[0087] In the molecular dynamics calculation ...
no. 3 example
[0110] An embodiment of the present invention also provides a many-core processing system, which is suitable for performing the neighbor particle pair search method and molecular dynamics calculation described in the above embodiments.
[0111] refer to Figure 9 , Figure 9 It is a schematic block diagram of a many-core processing system provided by an embodiment of the present invention.
[0112] As an embodiment of the present invention, the many-core processing system 10 includes a main processor core (master core) and multiple slave processor cores (slave cores), and the many-core processing system includes a neighbor particle pair search module 101 and a calculation module 104; wherein, the neighbor particle pair search module 101 is adapted to use each particle as a main particle to establish a neighbor particle pair of each particle; wherein, for each main particle, it is determined among the remaining particles in the calculation area where it is located Neighboring...
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