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US 7,065,477 B2Granted
Device and method for generating an arrangement of a set of particles
AssigneeFujitsu Limited
InventorsIkuo Fukuda, Shigeru Kameda, Shoichi Masuda, Ichiro Suzuki
Life of this patent
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Abstract
A simulation device calculates an equilibrium arrangement of a set of particles by using a potential function or a force function, which describes an interaction of a particle system, and simulates the particle system by using an obtained equilibrium arrangement as an initial arrangement.
Claims18
A generating device for generating an arrangement of a set of particles in a particle system simulation by a computer implemented method, comprising:
- a calculating unit to calculate an equilibrium arrangement of the set of particles in a space;
- and
- an outputting unit to output an obtained equilibrium arrangement as an initial arrangement used in a simulator to simulate states of molecules formed by the set of particles at various temperatures and pressures,
- wherein said calculating unit calculates the equilibrium arrangement by repeating a calculation of a value of a potential function, which represents an interaction of the particle system, and is described by positions of the set of particles in the space, while displacing each component of a positional vector of each of the particles in positive and negative directions by only a specified amount, and by comparing values of the potential function after positive and negative displacement with a value of the potential function before the displacement to obtain a new position of each of the particles, the obtained new position avoiding a generation of a pair of close particles which causes a high temperature in a neighborhood of the pair in the simulation by the simulator and leads to a failure of a numerical integration algorithm to solve a differential equation in the simulation.
1 more element
A simulation device using a computer implemented method, comprising:
- a calculating unit to calculate an equilibrium arrangement of a set of particles in a space;
- a simulating unit to perform a particle system simulation by using an obtained equilibrium arrangement as an initial arrangement;
- and
- an outputting unit to output a result of the simulation to simulate states of molecules formed by the set of particles at various temperatures and pressures,
- wherein said calculating unit calculates the equilibrium arrangement by repeating a calculation of a value of a potential function, which represents an interaction of the particle system, and is described by positions of the set of particles in the space, while displacing each component of a positional vector of each of the particles in positive and negative directions by only a specified amount, and by comparing values of the potential function after positive and negative displacement with a value of the potential function before the displacement to obtain a new position of each of the particles, the obtained new position avoiding a generation of a pair of close particles which causes a high temperature in a neighborhood of the pair in the simulation by the simulating unit and leads to a failure of a numerical integration algorithm to solve a differential equation in the simulation.
2 more elements
A generating device for generating an arrangement of a set of particles in a particle system simulation by a computer implemented method, comprising:
- calculating means for calculating an equilibrium arrangement of the set of particles in a space;
- and
- outputting means for outputting an obtained equilibrium arrangement as an initial arrangement used in a simulator to simulate states of molecules formed by the set of particles at various temperatures and pressures,
- wherein said calculating means calculates the equilibrium arrangement by repeating a calculation of a value of a potential function, which represents an interaction of the particle system, and is described by positions of the set of particles in the space, while displacing each component of a positional vector of each of the particles in positive and negative directions by only a specified amount, and by comparing values of the potential function after positive and negative displacement with a value of the potential function before the displacement to obtain a new position of each of the particles, the obtained new position avoiding a generation of a pair of close particles which causes a high temperature in a neighborhood of the pair in the simulation by the simulator and leads to a failure of a numerical integration algorithm to solve a differential equation in the simulation.
1 more element
A simulation device using a computer implemented method, comprising:
- calculating means for calculating an equilibrium arrangement of the set of particles in a space;
- simulating means for performing a particle system simulation by using an obtained equilibrium arrangement as an initial arrangement;
- and
- outputting means for outputting a result of the simulation to simulate states of molecules formed by the set of particles at various temperatures and pressures,
- wherein said calculating means calculates the equilibrium arrangement by repeating a calculation of a value of a potential function, which represents an interaction of the particle system, and is described by positions of the set of particles in the space, while displacing each component of a positional vector of each of the particles in positive and negative directions by only a specified amount, and by comparing values of the potential function after positive and negative displacement with a value of the potential function before the displacement to obtain a new position of each of the particles, the obtained new position avoiding a generation of a pair of close particles which causes a high temperature in a neighborhood of the pair in the simulation by the simulating means and leads to a failure of a numerical integration algorithm to solve a differential equation in the simulation.
2 more elements
A computer-readable storage medium on which is recorded a program for causing a computer to execute a process for generating an arrangement of a set of particles in a particle system simulation, said process comprising:
- calculating an equilibrium arrangement of the set of particles in a space by repeating a calculation of a value of a potential function, which represents an interaction of the particle system, and is described by positions of the set of particles in the space, while displacing each component of a positional vector of each of the particles in positive and negative directions by only a specified amount, and by comparing values of the potential function after positive and negative displacement with a value of the potential function before the displacement to obtain a new position of each of the particles, the obtained new position avoiding a generation of a pair of close particles which causes a high temperature in a neighborhood of the pair in the simulation by a simulator and leads to a failure of a numerical integration algorithm to solve a differential equation in the simulation;
- and
- outputting an obtained equilibrium arrangement as an initial arrangement used in the simulator to simulate states of molecules formed by the set of particles at various temperatures and pressures.
A computer implemented simulation method, comprising:
- calculating an equilibrium arrangement of a set of particles in a space by repeating a calculation of a value of a potential function, which represents an interaction of the particle system, and is described by positions of the set of particles in the space, while displacing each component of a positional vector of each of the particles in positive and negative directions by only a specified amount, and by comparing values of the potential function after positive and negative displacement with a value of the potential function before the displacement to obtain a new position of each of the particles, the obtained new position avoiding a generation of a pair of close particles which causes a high temperature in a neighborhood of the pair in a particle system simulation and leads to a failure of a numerical integration algorithm to solve a differential equation in the simulation;
- and
- performing the particle system simulation to simulate states of molecules formed by the set of particles at various temperatures and pressures by using an obtained equilibrium arrangement as an initial arrangement.
A generating device for generating an arrangement of a set of particles in a particle system simulation, comprising:
- a calculating unit to calculate an equilibrium arrangement of N particles in a m-dimensional space by displacing a component qi of a positional vector of each of the N particles (i=1, . . . , n, n=Nm) in positive and negative directions by only a specified amount to obtain qi+ and qi−, respectively, calculating values of a potential function U(q1, . . . , qn) with qi=qi+ and qi=qi− to obtain U(i)+ and U(i)−, respectively, comparing U(i)+ and U(i)− with a value of U(q1, . . . , qn) before a displacement, and adopting one of the qi+, the qi−, and a current value of qi, as a new value of qi according to a comparison result, the new value avoiding a generation of a pair of close particles which causes a high temperature in a neighborhood of the pair in the simulation by a simulator and leads to a failure of a numerical integration algorithm to solve a differential equation in the simulation;
- and
- an outputting unit to output an obtained equilibrium arrangement as an initial arrangement used in the simulator to simulate states of molecules formed by the set of particles at various temperatures and pressures.
A generating device for generating an arrangement of a set of particles in a particle system simulation by a computer implemented method, comprising:
- a calculating unit to calculate an equilibrium arrangement of the set of particles in a space;
- and
- an outputting unit to output an obtained equilibrium arrangement as an initial arrangement used in a simulator to simulate states of molecules formed by the set of particles at various temperatures and pressures,
- wherein said calculating unit calculates the equilibrium arrangement by repeating a calculation of a value of a potential function, which represents an interaction of the particle system, and is described by positions of the set of particles in the space, while displacing each component of a positional vector of each of the particles in positive and negative directions by only a specified amount, which does not continually change and does not lead to a failure of a numerical integration of a Newtonian equation, and by comparing values of the potential function after positive and negative displacement with a value of the potential function before the displacement to obtain a new position of each of the particles.
1 more element
A generating device for generating an initial arrangement of a set of particles usable by a particle system simulation solvable by a differential equation, comprising:
- a calculating unit which calculates an equilibrium arrangement of the set of particles in a space by repeating a calculation of a value of a potential function while micro-displacing each component of a positional vector of at least one particle to obtain a new position of the at least one particle by comparing values of the potential after the micro-displacement with values before the micro-displacement;
- and
- an outputting unit which outputs the equilibrium arrangement as an initial arrangement used in a particle simulation,
- wherein the new position avoids a generation of a pair of close particles which causes a local high temperature which leads to a failure of a numerical integration algorithm which solves the differential equation.
1 more element
Dependencies are inferred from the claim text.