Eureka AIR delivers breakthrough ideas for toughest innovation challenges, trusted by R&D personnel around the world.

Molecular dynamics accelerating method based on CUP (Central Processing Unit) and GPU (Graphics Processing Unit) cooperation

A molecular dynamics, molecular technology, applied in the field of molecular dynamics acceleration based on CPU and GPU collaboration, can solve problems such as low efficiency

Inactive Publication Date: 2012-04-11
NAT UNIV OF DEFENSE TECH
View PDF2 Cites 20 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0007] The technical problem to be solved by the present invention is: aiming at the low efficiency of the current GPU-based molecular dynamics acceleration method, a method for accelerating the use of CPU and GPU in coordination is proposed, so that both CPU and GPU in the system can perform efficient calculations, thereby Accelerating molecular dynamics while keeping costs low

Method used

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • Molecular dynamics accelerating method based on CUP (Central Processing Unit) and GPU (Graphics Processing Unit) cooperation
  • Molecular dynamics accelerating method based on CUP (Central Processing Unit) and GPU (Graphics Processing Unit) cooperation

Examples

Experimental program
Comparison scheme
Effect test

Embodiment Construction

[0043] specific implementation plan

[0044] figure 1 Is the general flowchart of the present invention.

[0045] Step 1), building a computer system configured with Q core CPU and GPU;

[0046] Step 2), read in the molecular system parameters from the hard disk including the truncation radius R c and molecular data volume;

[0047] Step 3), setting the simulation parameters including the target grid weight TW, the target simulation step number T and the actual simulation step number t, and initializing the actual simulation step number t as 0.

[0048] Step 4), establish a "grid-unit" structure for the target molecular system, including the structure array SCell and the linked list SPatch;

[0049] Step 5), start No. 0 thread and No. 1 thread control GPU and CPU to calculate, will N 0 Point to SPatch, put N 1 Point to SPatch→Next, set N 0 → R is True, set N 1 → R is True, thread No. 0 goes to step 6), thread No. 1 goes to step 9);

[0050] Step 6), No. 0 thread contr...

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

PUM

No PUM Login to View More

Abstract

The invention discloses a molecular dynamics accelerating method based on CUP (Central Processing Unit) and GPU (Graphics Processing Unit) cooperation, which aims to provide a molecular dynamics accelerating method based on CUP and GPU cooperation at a lower cost. The technical scheme is executed by the following steps that: a ''grid-unit'' structure for storing molecular information is built on a to-be-simulated molecular system by a computer configured with a CPU and a GPU; the grids are dynamically applied and processed by the CPU and GPU; when the grids are processed, the CPU processes the grids by regarding cells as the unit; and the whole grid is processed by the GPU for simulating the molecular dynamics by efficient cooperation of CPU and GPU. The molecular dynamics accelerating method disclosed by the invention can balance loads among the CPU cores and avoid the phenomenon that the CPU and GPU are in idle and waiting state in statically distributing the calculating tasks. Therefore, the CPU and GPU can both fully develop the calculating properties. The use ratio of the whole computer system is improved and acceleration of molecular dynamics at lower cost is realized.

Description

technical field [0001] The invention relates to a molecular dynamics acceleration method, in particular to a molecular dynamics acceleration method based on cooperation between a CPU and a GPU. Background technique [0002] The molecular dynamics method is a method that relies on Newton's laws of mechanics to simulate the motion of molecular systems, thereby calculating the macroscopic properties of molecular systems. It is an important means of studying nanoscale physical phenomena and is widely used in the fields of materials science, biophysics and drug design. With the improvement of simulation accuracy and the increase of simulation scale, the simulation time of molecular dynamics also increases, which has a great impact on its practical application. The current common practices are as follows: [0003] 1. Simulate in parallel by setting up a cluster system. However, this method has high hardware costs and requires developers to continuously improve parallel algorith...

Claims

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

Application Information

Patent Timeline
no application Login to View More
IPC IPC(8): G06F17/50
Inventor 廖湘科杨灿群吴强陈娟李春江杜云飞彭林左克石志才
Owner NAT UNIV OF DEFENSE TECH
Who we serve
  • R&D Engineer
  • R&D Manager
  • IP Professional
Why Eureka
  • Industry Leading Data Capabilities
  • Powerful AI technology
  • Patent DNA Extraction
Social media
Eureka Blog
Learn More
PatSnap group products

Browse by: Latest US Patents, China's latest patents, Technical Efficacy Thesaurus, Application Domain, Technology Topic, Popular Technical Reports.

© 2024 PatSnap. All rights reserved.Legal|Privacy policy|Modern Slavery Act Transparency Statement|Sitemap|About US| Contact US: help@patsnap.com