JPH05158911A - Method for generating grain simulation program - Google Patents

Abstract

PURPOSE:To provide a method capable of forming a program required at the time of numerically simulating a physical phenomenon, especially the time-spatial behavior of plural grains in a space only by specifying minimum information required. CONSTITUTION:This grain simulation program forming method is constituted of grain type equation translation differentiating processing 3 for recognizing the attributes of a space and grains from grain simulation information 1 and forming a calculation formula, a table and internal data and program forming processing 5 for forming a calculation program and simulation input data from the formed calculation formula, table and internal data. In addition, various control conditions for controlling simulation processes are formed based upon information inputted from the screen of a graphic terminal. Since the specification quantity of a motion equation or the like for describing the motion of grains can sharply be reduced by preparing processing for analyzing the attribute specification of a space and grains, grain simulation can easily be executed.

Description

Detailed Description of the Invention

[0001]

BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a simulation apparatus for numerically simulating physical phenomena and reproducing them in a simulated manner. The present invention relates to a program generation method suitable for numerically reproducing a physical phenomenon of a particle system, and a generation method of an input value necessary for executing a program.

[0002]

2. Description of the Related Art When describing a physical phenomenon of a multi-particle system, that is, a physical phenomenon as a behavior of a plurality of particles in a spatial domain such as an analysis of crystal growth at an atomic level, the equation of the system is It is described by a system of ordinary differential equations with respect to time at spatial position. In this equation, not only the numerical difference but also the form itself of the equation changes variously due to the change of the attribute of the particle or the environment.

Generally, a numerical simulation apparatus for simulating these physical phenomena is realized by specifying a program to be executed by a general-purpose computer.

Conventionally, as a concrete method of realizing the method, a method of describing a program by using a general-purpose FORTRAN language, a method of using a commercially available program, and a method described in JP-A-60-140433. As described above, there is a method of automatically generating a program for executing the numerical calculation for the partial differential equation based on the finite element method from the description of the partial differential equation describing the physical phenomenon and the description of the spatial domain to be numerically calculated.

Further, when executing the simulation,
You may need to specify parameters whose values change during execution. Usually, when designating a parameter whose value changes, there are a method of executing a program every time the value of the parameter changes, and a method of instructing the time of change and the method of change.

[0006]

Conventionally, when a program written in a general-purpose FORTRAN language is executed by a general-purpose computer as a numerical simulation apparatus for physical phenomena, a general-purpose language is used, and therefore, a long control is required for simulation control. Needed a program with a number.

In order to avoid this, a measure for executing commercially available particle simulation package software on a general-purpose computer has been taken, but since the equation itself cannot be input as a parameter, the commercially available package Software has the drawback that the scope of simulation is limited. For example, the form of the equation varies depending on the difference in the environmental conditions of the simulation such as constant temperature or constant pressure. The difference in the equation in this case is not only the numerical difference in the coefficient but also the form of each term appearing in the equation, and the number of variables in the differential equation. Therefore, when introducing a new equation that reproduces the behavior of a new particle under a new environmental condition, conventional package software may not be able to cope.

It is also conceivable to use a method of automatically generating a program for executing a numerical calculation concerning the partial differential equation based on the finite element method from the description of the partial differential equation describing the physical phenomenon and the space region to be numerically calculated. However, this method is not suitable as a method for handling the behavior of particle swarms.
When the finite element method is applied to particle simulation, a huge amount of main memory and a huge amount of calculation time are required. For example, when numerically simulating the process of crystal growth for each atom, the problem of tracking the behavior of 1,000 atoms for 10 picoseconds at 1 femtosecond intervals is taken as an example. Then, at each point of the one-dimensional domain of time
It is necessary to solve the 0-element simultaneous second-order differential equations on the elements divided into 10,000 pieces. Considering the method of converting this into simultaneous linear equations by the conventional method and solving it, the number of rows of the matrix becomes 30,000,000, and the main memory capacity of the general-purpose computer should occupy 4,000 terabytes only by the elements of the matrix. Therefore, a realistic numerical simulation program cannot be generated. Also, in the conventional method,
Take advantage of the fact that as many as 3,000 equations must be described, and that each equation can be expressed in the spatial position that characterizes each particle, and that the equation of each particle can be described by the same type of equation. Since this is not possible, more information than necessary will be duplicated and the description of the program will be very complicated.

An object of the present invention is to generate a program for numerically simulating a wide range of physical phenomena that can be expressed as the spatiotemporal behavior of a plurality of particles in a space by designating the minimum necessary information. It is to provide a program generation method.

There are two methods for designating the control conditions in which the parameters change during the simulation, as described in the section of the prior art. When the program is executed every time the value of the parameter changes, there arises a problem that the management of the execution status becomes complicated. Further, when the method of instructing the time at which the parameter changes and the method of changing the parameter is taken, there is a problem that the description of the instruction becomes long and complicated.

Another object of the present invention is to provide a control condition generating method capable of generating a complicated control condition while visually confirming it.

[0012]

Therefore, the object of the present invention is to obtain information on particle simulation, that is, a description defined as spatiotemporal behavior of a plurality of particles in a space.
As a specification required for program generation, particle equation translation differential processing that generates calculation formulas, tables and internal data, and program generation that generates calculation programs and simulation input data from the generated calculation formulas, tables and internal data It is achieved by providing a treatment.

Furthermore, the particle-type equation translation difference processing is
From the definition of the spatial region shape in which the phenomenon occurs, information such as space dimension, region shape, and boundary conditions is extracted and stored in a form that is easy to refer to. Boundary conditions and corresponding processes are extracted from particle attribute translation processing that extracts seeds, number of particles, and various types of initial setting information and retains them in a form that can be easily referred to in subsequent processing, and control condition descriptions that include changes in the environment. , The control condition translation process that extracts the change of the simulation condition for each time and the corresponding process, generates the event condition-event process correspondence table, and the auxiliary process internal expression that describes the process content, and the particle movement From the description of the equation, the equation is differentiated, and the equation translation processing is performed to generate the internal representation of the recurrence equation in a tree diagram form.

The program generation processing includes a time evolution program generation processing for generating a time evolution program by a numerical integration method from the generated recurrence formula and an auxiliary calculation program generation for generating an auxiliary calculation program from the generated auxiliary processing internal representation. Process, process control program generation process to generate a process control program from the extracted event processing conditions, and output the data of each initial value of the particle attribute to a file,
It is composed of an input / output program generation process for generating an input data reading program.

Furthermore, another method of generating a control condition, which is another object of the present invention, is a process of generating a change diagram of a control variable while visually confirming it, a process of reading a function from the generated change diagram, and a reading process. And a process of re-sorting control conditions for a plurality of control variables in order of control time.

[0016]

[Function] In the particle-type equation translation difference processing, since various variables are defined according to the type and number of particles defined in the input description, it is not necessary to describe the equation for each individual particle. Does not require a huge number of lines.

Further, in the translation process of the attribute definition description of the particle and the environment and the translation process of the motion equation description, it is assumed that the input description is the physical attribute of the particle.
The description does not require a large number of lines.

Further, the numerical integration method using the recurrence formula is a method of tracking the spatial position information of particles at each time, and the amount of information to be held simultaneously on a general-purpose computer is much smaller than that of the conventional method. You can For example, considering the behavior of 10 picoseconds for 1,000 atoms as an example of numerically simulating crystal growth for each atom by the method of the present invention, the main memory capacity on a general-purpose computer is the simulation time. Regardless of the size, it is at most several hundred kilobytes. Therefore, it is possible to generate a program that can be executed by an existing general-purpose computer.

Further, in the control condition generating method according to the present invention, it is not necessary to specify the complicated change state of the control variable by the numerical value itself, and it is not necessary to re-execute the program each time the value of the control variable changes. The change diagram of the control variable generated while visually confirming can be automatically converted into the control condition, so that the user does not need to perform complicated work.

[0020]

EXAMPLE An example of the present invention will be described below. 1. Configuration FIG. 1 is a configuration diagram of a simulation apparatus using the program generation method according to the present invention. In the simulation device, based on the simulation information 1 that describes information such as a particle equation of motion that governs a physical phenomenon, a shape of a spatial region where the phenomenon occurs, a particle attribute definition description, a difference method, and a control condition of the simulation environment, The automatic program generation process 2 generates a FORTRAN calculation program 6 and simulation input data 7.
The calculation device 8 reads the simulation input data 7 according to the generated program 6, executes the simulation, and outputs the simulation result 9.

FIG. 53 shows an embodiment in which the simulation apparatus shown in FIG. 1 is realized by a computer. The computer 530 has a memory 531. The memory 531 stores data 532 necessary for generating a calculation program and a program 533 for implementing the present invention. Furthermore, the calculator 530
An external storage device for storing the generated calculation program 6 and the simulation input data 7, and an input / output device 534 for inputting data necessary for program generation and displaying the progress of program generation are connected to the computer. ing.
Part of data 532 shown in FIG. 53 and program 5
The program automatic generation process 2 shown in FIG. 1 is executed by 33. Further, the computer shown in FIG. 53 is a database storing various libraries used in the embodiment of the present invention.
53 (not particularly shown in FIG. 53) is provided and is referred to in the process of program generation.

The outline of the operation of the automatic program generation processing 2 of the present invention will be described. The program automatic generation processing 2 is divided into two: a particle type equation translation difference processing 3 and a program generation processing 5. The particle-type equation translation difference processing 3 outputs various internal expressions 4 that hold the information obtained by translating the particle simulation information 1 in an easy-to-reference form. The various internal representations 4 are specifications that define detailed information for generating a program, and a program is generated based on these internal representations 4. Program generation process 5
Receives various internal representations 4 and outputs a calculation program 6 and simulation input data 7.

(1) Particle Simulation Information 1 First, the contents of the particle simulation information 1 that is an input of the particle type equation translation difference processing 3, that is, an input of the program automatic generation processing 2 will be described. The particle simulation information 1 includes spatial area shape definition information 11, particle attribute definition information 12, control condition definition information 13, and equation definition information 14. Particle attribute definition information 12
Defines the object of the simulation, the definition information 11 of the spatial region shape and the definition information 13 of the control conditions define the environment in which the simulation is performed, and the definition information 14 of the equation defines the movement of the particles.

(1-1) Spatial Area Shape Definition Information 11 The spatial area shape definition information 11 includes information on the dimensions of the space, the definition of a specific range of the space, the range of the entire space area, and the boundary conditions.

A) The dimension of space indicates the dimension of space in which particles are present, and is usually one, two, or three dimensions. However, depending on the contents of the simulation, a degree of freedom such as spin may be introduced, and the number of spatial dimensions may be 4 or more. In the program generation method of the present invention, different processing contents are not executed according to the number of dimensions, but the same processing is always executed by regarding the number of dimensions as one data. Therefore, the present invention does not limit the number of dimensions of space.

B) Defining a specific range of space means giving a specific name to a part of the entire spatial area. This is for making it possible to easily describe various information definitions. For example, when the temperature value differs for each part of the spatial area, the name of each part is set in advance in the spatial area definition information, and the partial area can be specified by simply specifying the name of each partial area in the environmental control definition information. Can be specified. There are two ways to define the extent of the spatial domain. One is a method of designating the shape name of an area and information defining the size of the area. The other is a method of designating a plurality of inequalities expressing boundaries and designating a spatial region range as a space in which all the inequalities are satisfied.

C) The range of the entire spatial area is information designating an area where particles exist or an area where particles can move.

D) Boundary condition is information that defines the method of processing particles on the boundary of the range of the spatial region. Boundary conditions used in many simulations can be defined by simply describing the names by registering the processing contents at the boundaries in advance. The boundary condition contents to be registered in advance are a periodic boundary condition in which the spatial domain range is infinitely continuous, and a fixed boundary condition that classically reflects on the boundary. Other general boundary conditions are defined by specifying the processing contents at each boundary.

(1-2) Particle Attribute Definition Information 12 Particle attribute definition information 12 includes particle type, number of various particles, designation of specific particles, particle attribute variable definition, particle attribute invariant definition, And information that specifies the initial value of the particle attribute variable.

A) The type of particle indicates how many particles have different attribute values. Different kinds of processing are not executed according to the number of kinds of particles, but the same processing is always executed by regarding the number of kinds as one data, so as with the number of dimensions of space, In the present invention, the number of kinds of particles is not limited.

B) The number of various particles describes how many particles exist for each defined type. c) Designation of a specific particle is a name definition for each type of particle and a name definition for designating a particle to be subjected to different processing in simulation, so that various information definitions can be easily described. It is a thing.

D) The variable definition of the particle attribute sets the name of the attribute owned by the particle and the index required to specify the value of the attribute. For example, since the attribute of particle mass is different for each type of particle, it has an index of particle type, and the attribute of particle position has an index of particle number because all particles have different values.

E) In the particle attribute invariant definition, a variable having a fixed value and its value are set during the simulation in the variable-defined particle attribute variable. Therefore, the invariant name that appears in the invariant definition must be defined in advance in the particle attribute variable definition, and the number of elements must also be specified. The particle attribute invariants include the mass and charge of various particles, the parameters of interparticle potential, and the like.

F) The initial value definition of the particle attribute variable is to set a variable having a specific value and its value at the start of the simulation in the variable-defined particle attribute variable. The invariant name that appears in the initial value definition is also defined in advance in the particle attribute variable definition, and the number of elements must also be specified. Positions, velocities, etc. of various particles correspond to the initial values of the particle attributes.

(1-3) Control Condition Definition Information 13 The control condition definition information 13 comprises information designating an environment attribute definition, an environment control condition definition, and an auxiliary process definition.

The a) environment attribute definition is an attribute other than the particle attribute, which defines the environment for executing the simulation in a broad sense. For example, the environment in a narrow sense such as temperature, pressure, volume, and time, and the Boltzmann constant,
There are environments in a broad sense such as permittivity, pi, and time step. The names of the attributes that define those environments,
The index required to specify the value of that attribute is set. For example, if the space area is divided into multiple areas and the state of temperature and pressure changes in each area,
An index called the number of spatial regions is set for the temperature and the pressure. Among the defined environment attribute variables, variables having fixed values during simulation execution are defined as invariants.

B) In the environment control condition definition, the processing content to be executed is defined when the environment attribute variable satisfies a specific condition during the simulation. Here, the execution condition and the processing content must be defined correspondingly.

C) Further, in the present invention, when describing the processing contents under the environmental control conditions, a series of processing procedures can be substituted with a specific name in order to reduce the description amount and facilitate the description. The name and the contents of a series of processing procedures are described as an auxiliary processing definition.

(1-4) Equation definition information 14 The equation definition information 14 includes equation definition, difference method definition, and auxiliary function definition. a) In the equation definition, the equation that governs the system to be simulated is described by using the already defined particle attribute variable and environment attribute variable. When the equation is described, the name of the previously defined particle attribute variable is used, so it is not necessary to describe the equation for each particle. This is because when the equation is translated, it is automatically expanded into variables for each particle.

B) The difference method definition specifies a specific method for differentiating an equation. The basic difference method that is usually used can be easily specified by defining it in the processing system in advance. If any other differencing method is used, that differencing method must be defined according to the specified procedure. A method for specifying a specific procedure will be described in detail in Examples described later.

C) In the present invention, when describing the processing contents in the equation definition, a series of processing procedures can be substituted with a specific name in order to reduce the amount of description and ease of description. The name and the contents of a series of processing procedures are described as an auxiliary function definition.

(2) Particle Equation Translation Difference Processing 3 Next, the content of the particle equation translation difference processing 3 will be described. The particle-type equation translation difference processing 3 includes a spatial domain shape translation processing 31, a particle attribute translation processing 32, a control condition translation processing 33, and an equation translation processing 34.

(2-1) Spatial region shape translation process 31 The spatial region shape translation process 31 is performed by the spatial region shape definition information 1
1 is read and the region shape of the system in which the simulation is executed is taken into the inside, and the domain internal representation 41 in a form that can be easily referred to in the subsequent translation processing is created. FIG. 2 shows a flow of processing contents of the spatial area shape translation processing 31.

First, the process 201 extracts the number of dimensions of the space from the space area shape definition information 11 of the particle simulation information 1 and stores it in the variable NS, and the process 202, the number of dimensions for the dimension name "SPACE". To the internal representation of the dimension list as. When a name is specified for each dimension, the process 203 extracts the name from the definition information and registers it in the name list of each dimension pointed to from the dimension list. The process 204 decodes the spatial area and registers it in the area shape for all the specified specific areas including the entire spatial area. There are two methods for specifying the range of the spatial area: specification by shape name and specification by boundary.
Therefore, the process 205 determines whether the designation method of the spatial region is the designation by the shape name or the designation by the boundary, and deals with each case. In the case of designation by the shape name, processing 206
Confirms that the specified shape name has been registered, and extracts the dimension necessary for defining the shape from the spatial area shape definition information 11, and the process 207 adds the shape name and its dimension to the area list. To register. In the case of the area designation by the method of designating a plurality of boundaries, the processing 208 performs the following processing 209 until there are no inequalities expressing the boundaries.
That is, the process 209 defines a boundary name for each inequality, registers it in the boundary list, and describes the inequality in the logical expression field pointed from the boundary name.

Finally, the boundary condition is extracted and registered in the internal representation 41. There are two methods for specifying the boundary conditions: a method for specifying the registered name and a method for specifying the processing content at each boundary. Therefore, the process 210 determines whether the designation method of the boundary condition is the designation by the registered name or the designation of the processing content, and deals with each case. In the case of designation by the registered name, the process 211 performs the following process 212 for each boundary designation. The process 212 confirms that the specified boundary condition and the area shape do not contradict each other, points to the corresponding boundary process name from the boundary list, and registers the boundary condition name. On the other hand, when the processing content is specified, the processing 2
13 performs the following processing 214 for each designation of each boundary. The process 214 registers the boundary processing content in the boundary content list,
Point from the corresponding boundary list.

The spatial area shape translation processing 31 creates the domain internal representation 41 including the dimension list, the area list, the boundary list, and the boundary condition list by the above processing.

(2-2) Particle Attribute Translation Processing 32 The particle attribute translation processing 32 decodes the particle attribute definition information 12 and takes in the information of the particles to be simulated, and refers to it in the subsequent translation processing. The domain internal representation 41 in the easy form is updated to create the variable internal representation 42.
A flow of processing contents of the particle attribute translation processing 32 is shown in FIG.

First, in process 301, the number of types of particles is extracted from the particle attribute definition information 12 of the particle simulation information 1 and stored in the variable PS. The process 302 registers the numerical value in the dimension list internal representation as the number of dimensions for the dimension name "SPECIES". When a name is designated for each particle type, the process 303 extracts the name from the definition description and points from the dimension list to the name list of each particle type.

Next, the number of each particle type is read. Process 3
In 04, the following processing 305 is performed for the number of types of particles. The process 305 extracts the number of each particle type, and registers the dimension name and the number characterized by the particle name in the dimension list. The dimension name at this time is N which means the number of particles in the particle type name.
It is assumed that um is added. In the process 306, the total number of particle types is calculated and registered in the dimension list as the dimension number of the dimension name “PARTICLE”.

Next, a particle attribute variable is defined based on the already input space and particle dimension information. Process 307
The following processing 3 is performed for each definition content of each particle attribute variable.
Perform 08. The process 308 extracts the name of the variable and the attribute owned by the variable from the definition content of the particle attribute variable, and registers the name and the number of elements in the variable list. Here, the number of elements is registered by the dimension name recorded in the dimension list in the domain internal representation 41. For example, if it has the same number of elements as the dimension of space, SPACE is registered, and if it has the same number of elements as the total number of particles, it is registered as PARTICLE. Among these particle attribute variables, the variable whose simulation execution value is fixed is defined.

A process 309 performs the following process 310 for each definition content of each particle attribute invariant. The process 310 extracts the name of the invariant from the definition content of the particle attribute invariant, and finds the quantum attribute variable corresponding to the name from the variable list. Further, a fixed value is written in the fixed value list, and a pointer is connected from the variable list to the corresponding fixed value list.

Further, among the particle attribute variables, a variable having an initial value, which is a variable amount, is defined at the start of simulation execution. The process 311 performs the following process 312 for each particle attribute initial value definition content. Process 312
Extracts the name of the variable having the initial value from the definition content of the particle attribute initial value, and finds the corresponding particle attribute variable. Further, the initial value is written in the initial value list and a pointer is connected from the variable list to the corresponding initial value list.

Through the above processing, the particle attribute translation process 32 performs additional registration in the dimension list in the domain internal representation 41, and creates a variable list, a fixed value list, and an initial value list in the variable internal representation 42. And join with pointer. Thus, by sequentially referring to the variable list, it is possible to easily recognize how many elements the variable has, and whether the variable has a fixed value or an initial value.

(2-3) Control condition translation process 33 The control condition translation process 33 decodes the control condition definition information 13 and takes in the contents for controlling the execution of the simulation, and the subsequent translation process and program creation process. A variable internal expression 42, a condition-event table 43, and a mathematical expression internal expression 44 are created in a form that is easy to refer to. FIG. 4 shows a flow of processing contents of the control condition translation processing 33.

First, a process 401 performs the following process 402 for each definition content of each environmental attribute variable from the control condition definition information 13 of the particle simulation information 1. Process 402
Extracts the variable name and the attribute owned by the variable from the definition contents of the environment attribute variable, and registers the name and the number of elements in the variable list in the variable internal expression 42.

Next, of these environment attribute variables, variables whose simulation-in-progress value is fixed are defined. A process 403 performs the following process 404 for each definition content of each environment attribute invariant. The process 404 extracts the name of the invariant from the definition contents of the environment attribute invariant, and finds the environment attribute variable corresponding to the name from the variable list.
Further, a fixed value is written in the fixed value list, and a pointer is connected from the variable list to the corresponding fixed value list. This operation is exactly the same as for the particle attribute variable.

Subsequently, the control content of the environment attribute variable is recognized, the control condition and the processing content are made to correspond to each other, and the control condition and the processing content are internally held in a form that is easy to refer to. A process 405 performs the following process 406 for each control condition definition content of each environment attribute variable. That is, the process 406 separates and extracts the control condition and the process content from the definition information, registers them in the condition list and the event list, respectively, and points from the process item number list. In the condition list, it is expressed by a logical expression based on various variable lists. In addition to the initial condition and the end condition, the condition is, for example, when the temperature reaches a certain value or when the simulation time reaches a certain time. In the event list, processing names and operands are listed in that order. In this condition-event list, in addition to the initial condition and the end condition, control information for changing the simulation environment as necessary, and information such as the physical quantity and the timing for calculating the physical quantity are recorded. With this list, it is possible to easily refer to the timing to execute the process and the content of the execution.

Of the process names in the event list, it is necessary to separately define as auxiliary process definitions, except for processes that have been registered in the processing mechanism such as substitution. The process 407 is
The following processes 408 to 412 are performed for each auxiliary process definition content. The process 408 extracts the process name of each auxiliary process, registers it in the auxiliary process list, and points from it to the operation list, the operand list, the necessary variable list, and the update variable list. A process 409 describes the auxiliary process content in the operation list, and a process 410 registers an operand that can be changed as an auxiliary process variable in the operand list. Further, the process 411 is performed when the auxiliary process execution content is analyzed.
List the variables required for processing and register them in the required variable list. Further, in the process 412, the variables changed when the auxiliary process is executed are extracted and registered in the update variable list. With this auxiliary process definition, it is possible to easily refer to which variable has to be calculated in order to execute each auxiliary process, or which variable has been rewritten after being executed.

(2-4) Equation translation processing 34 The equation translation processing 34 decodes the equation definition information 14 and incorporates the content of the equation that governs the motion of particles in the simulation, and the subsequent translation processing and program. The mathematical expression internal representation 44 in a form that is easy to refer to in the creation process is created. A flow of processing contents of the equation translation processing 34 is shown in FIG.

First, in the process 501, the following processes 502 to 504 are performed for each definition content of the equation from the equation definition information 14 of the particle simulation information 1. Process 502
Registers the equation name in the equation list and points to the corresponding equation description. If no specific name is specified as the equation name, the names of equation 1, equation 2, ... Are used as serial numbers. Process 503 creates a tree diagram internal equation representation based on the pointed equation description.

An example of a tree diagram is shown in FIG. The equal sign that establishes the equation is used as the apex, and the branch connecting the operator and the variable extends to both branches representing both sides (601). Some operators have two branches corresponding to two operands like four arithmetic operations, and some have only one branch like time differentiation. Branches extend only to the equal signs and operators at the vertices, and only variables to the ends of the branches. The terminal variable has a pointer field to the variable list and points to the corresponding variable list. For example,
In the case of the example equation 602, it is recorded as a tree 603.

The process 505 in FIG.
The description of the differentiating method is extracted from this, the method of specifying the differentiating method is determined, and the method of differentiating is taken into the inside based on that.
There are two methods of differencing: a method of designating by a registered name and a method of designating the processing content of differencing. If specified by registered name, process 5
06 holds the numerical value expressing the designated name itself as an internal variable. On the other hand, when specifying the difference processing content,
The process 507 records in the internal variable designating the difference method that the process content is specified, and the process 508 registers the actual difference process content in the difference list in the mathematical expression internal representation 44. In the subsequent differential processing, the equation is differentiated according to the differential method registered here.

The process 509 executes the differentiation of the differential equation. The difference of the equation is executed according to the difference method already read. The difference method specifies what combination of time-dependent variables should be replaced when the time-dependent variables are affected by a differential operator. If it is a simple difference method, the derivative of f (t) is calculated by (f (t + Δ
t) -f (t)) / Δt. The contents of this replacement differ depending on each difference method. If this differential conversion is executed for each differential, a differential equation is automatically obtained. Next, as a process 510, when there are a plurality of equations, rearrangement is performed according to the time of the variable included in each equation. Further, in the process 511, in the same variable,
The recurrence formula is obtained with the new time as the new variable and the old time as the old variable.

By the above processing, the equation governing the motion of the particles is differentiated by the designated difference method, and the recurrence formula is obtained. In the mathematical expression internal expression 44, the recurrence formula in the time order can be easily taken out by referring to the pointers sequentially from the equation list. Further, in the equation translation process 34, the auxiliary function definition is allowed so that the equation definition can be simply described. That is, the process 512 in the control condition definition extracts the content of the auxiliary function and registers it in the auxiliary process list in the mathematical expression 44.

As described above, the spatial domain shape translation process 31, the particle attribute translation process 32, the control condition translation process 33, and the equation translation process 34 allow the domain internal representation 41, the variable internal representation 42, the condition-event table 43, and the mathematical expression internal. The representation 44 is generated as a list, internal table data, and a tree. The specific format of each internal expression will be described in detail in the embodiments described later.

(3) Program Generation Processing 5 Next, the contents of each part of the program generation processing 5 will be described. FIG. 7 shows a configuration diagram of the program generation processing 5 and its input / output unit.

The program generation process 5 is performed by the domain internal representation 4
1, variable internal expression 42, condition-event table 43,
The header program 706 is processed by the header program generation processing 701, the data and input / output program generation processing 702, the processing control program generation processing 703, the time evolution program generation processing 704, and the auxiliary calculation program generation processing 705 with the mathematical expression internal representation 44 as an input. ,
The calculation program 7 including the data reading program 707, the processing control program 708, the time evolution program 709, and the auxiliary processing program 710, and the simulation input data 6 are generated.

(3-1) Header program generation processing 70
1 The header program generation process 701 uses the domain internal representation 41
From the variable internal representation 42, a header program 706 that declares dimensions and common variables used in the generated simulation program is generated. The domain internal representation 41 that is an input of this processing is generated by the spatial area shape translation processing 31 and the particle attribute translation processing 32.

The domain internal representation 41 comprises a dimension list and a region list. In the dimension list, the number of dimensions and the name of the space, the number of particle species and the name of particle species, the total number of particles, etc. are held in a form that can be referred to. In the area list, boundaries and boundary conditions regarding specific areas including all areas are recorded. When the shape name is specified as the boundary, the dimension defining the shape is recorded in the shape defining information, and when multiple boundaries are specified by the inequality as the boundary, the logical expression is recorded as the shape defining information. ..

Furthermore, for a boundary name having a boundary condition, there is a point to the boundary condition list. In the boundary condition list, only the boundary condition name is recorded in the case of the registered boundary condition, and the variable processing method for each boundary is recorded in the case of the boundary condition designated for boundary processing.

The variable internal expression 42 which is the other input
Is a particle attribute translation process 32 and a control condition translation process 33.
It was generated by. The variable internal representation 42 is
It consists of a variable list, a fixed value list pointed to by it, and an initial value list. In the variable list, names of particle attribute variables and environment attribute variables and dimension names that define the number of elements are recorded. The fixed value list and the initial value list are lists of numerical values, and the meaning can be recognized by the points from each variable list. In the header program generation processing 701, the dimension declaration part is first generated. This is referred to as the number of arrays in the generated simulation program. The dimensions of space and the number of particles are collectively called dimensions, which are declared as parameter statements in FORTRAN. The flow of the header program generation process is shown in FIG.

First, the process 801 clears the serial number of the dimension number parameter. The process 802 executes the following process for all dimension names in the dimension list of the domain internal representation 41. A process 803 adds one serial number of the dimension number parameter. A process 804 extracts each dimension name and its dimension number, and generates this as a FORTRAN parameter statement. At this time, the dimension name itself is added as a comment to make the program source easy to see. Further, the processing 805 determines whether or not a name is defined for each dimension such as "X", "Y", and "Z" of the spatial dimension, and if not, the following processing 806 is performed. ~ 808 is performed. First, the process 806 generates character array declaration statements for the number of dimensions with the maximum number of characters of each dimension name. Next, parameter statements defining the dimension name are generated by the number of dimensions (808). By executing the processing 807 in which the processing 808 is performed for all the dimension names included in the dimension list internal representation, the inner parameter declaration portion of the header program 706 used in the simulation program is generated.

Next, the process of generating the common variable declaration part from the variable internal expression 42 will be described. First, the process 809
The following processes 810 and 811 are executed for all variable names in the variable list of the variable internal expression 42. Process 810
Extracts each variable name and its dimension name, and while tracing the pointer, finds the dimension parameter name corresponding to the array dimension of the variable. A process 811 generates a FORTRAN variable declaration statement from the obtained variable name and dimension parameter name. Finally, the process 812 generates a variable declaration statement for all variable names, and then places all declared variables in the common area so that all modules can refer to them.
Generate a declaration statement. Through the above processing, the header program 706 including the dimension number declaration part and the common variable declaration part is generated.

(3-2) Input / output program generation processing 70
2 The input / output program generation processing 702 uses the variable internal representation 42
A variable having an initial value is extracted from the file and output as a data 6 to a file, and a data reading program 707 is generated. Input / output program generation processing 702
The flow of is shown in FIG.

First, the process 901 executes FORTR so that the dimension declaration part and the common variable can be referred to by the input / output program.
A header part is generated using the INCLUDE statement of AN.
This INCLUDE statement is used in the header program generation process 7
01 is the content to take in the generated header program 706. Next, the process 902 performs the following processes 903 to 9 for all variables pointed to the initial value list among the variables included in the variable list in the variable internal expression 42.
Perform 07. Processing 90 for judging whether or not the pointer field of each variable points to the initial value list
If it has an initial value through 3, the following continuous processes 903 to 907 are executed. In the process 904, the variable name and the number of elements are added as comments to make the data contents easy to see. Then, a process 905 outputs the initial value corresponding to each variable to the data file, and a process 906 creates a program part for skipping the variable name for comment and the number of elements output to the data file. Process 9
07 creates a program part for reading an actual initial value. After the above processing is completed for all the variables in the variable list, the processing 908 creates the footer portion of the reading program. Through the above processing, the simulation initial value data 6 and the data reading program 707 are generated.

(3-3) Processing control program generation processing 7
03 Process control program generation process 703 is the domain internal representation 4
From 1 and the condition-event table 43, a program for performing condition control, that is, a process control program 708 represented by FORTRAN is generated. This program is a main program that controls the entire simulation, and calls the corresponding auxiliary calculation program 710 and the time evolution program 709 according to the conditions. Process control program generation process 703
Generates a processing control program 708 having the processing control flow shown in FIG. 11 according to the flow shown in FIG. From the processing control flow shown in FIG. 11, FORTRA
A method of generating a main program of a simulation program described by N is already known. The processing control program 708 is generated according to the procedure described below.

The process 1001 is the process control program 70.
8 header parts are generated. That is, it is realized by designating the dimension number declaration part and the common variable declaration part which have already been generated as the header program by the INCLUDE statement of FORTRAN. A process 1002 is a program part 110 for setting a fixed value when the simulation is executed.
1 is generated. FO the numerical value corresponding to the variable pointed from the variable list in the variable internal expression 42 to the fixed value list.
It is defined by the RTRAN data statement. Process 1003
Is the calling portion 1102 of the initial value reading program.
To generate. The initial value reading program 707 generated by the input / output program generating process 702 is called by a FORTRAN CALL statement to realize the initial value reading process. Subsequently, the process 1004 is the time update repetition part 1
103, that is, an iterative loop that adds the simulation time t from the start time to the end time by the set step size Δt is generated. The process 1005 extracts the condition separation time. The condition separation time is the time at which the branch processing is executed in the processing control program, and the detailed processing method of the extraction is shown in FIG.

The process 1201 clears the specific time list containing the extracted condition separation time. Process 1202
Performs the following processes 1203 to 1206 for all process item numbers in the condition-event table 43. Process 12
03 determines whether or not each condition includes a time condition. If the condition includes a time condition, the process 1204 determines whether or not the condition description time already exists in the specific time list.
If there is a condition description time that is not yet registered in the list, the process 1205 adds 1 to the specific time number, and the process 1
206 adds the condition description time to the specific time list. When all condition description times have been registered, processing 1207
Performs time-ordered sorting of specific times to complete the extraction of condition separation times. Furthermore, according to the separation time extracted as described above, the time condition branch portion 1104
To generate. The time condition branching portion 1104 branches when the time t is equal to the separation time and shifts the execution to the corresponding processing.

Then, the processes 1006 and 1007 in FIG.
By this, conditional branching other than the time within each branching condition and processing program generation are performed, and each processing 11 according to the time condition is performed.
The programs corresponding to 05, 1106, and 1107 are generated. The detailed processing method is shown in FIG.

A process 1301 carries out the following process for the extracted condition separation time tn. Here, n changes from 1 to the specific number of times. A process 1302 performs the following process for all process item numbers in the condition-event table. The process 1303 performs the following process only when the control condition corresponding to each process item number includes the time condition and coincides with the specific time tn. When the control condition corresponding to each process item number includes a condition other than the time condition (process 1304), process 130
5 generates a condition judgment part for judging the condition. After that, regardless of whether there is a condition other than the time condition,
A process 1306 generates an event processing program corresponding to each process item number. As described above, the processes 1105, 1106, and 1107 according to the time condition are generated.

Process 1008 generates a branch part and a process part for a control condition having no time condition. The detailed generation method is shown in FIG. Process 1401 is a condition-
The following processing is performed for all the processing item numbers in the event table. The process 1402 takes out only the control condition not including the time condition, and continues the following process. Process 1403
Generates a condition judgment program 1108 of the control condition, and a process 1404 generates a program 1109 of execution contents after satisfying the condition.

After the processing of the control condition not including all the time conditions is completed, the process 1009 generates the calling portion 1110 of the time evolution program 709 to be executed inside the iteration loop of the simulation time. FORT
The time evolution program 709 called and called by the CALL statement of RAN is described in a subroutine format. The time evolution program 709 is generated after the processing control program is generated. Finally, the process 1010 is
A program corresponding to the end process 1111 is generated, that is, an execution program of the process specified when the end condition is satisfied is generated, and a FORTRAN STOP statement and an END statement that are the end programs of the main program are output.

(3-4) Time evolution program generation processing 7
04 time evolution program generation processing 704, mathematical expression internal representation 4
The time evolution program 709 expressed by FORTRAN is generated from the internal expression of the recurrence formula in 4. A program for moving particles according to the equation specified in the particle simulation information 1 is recorded here.

(3-5) Auxiliary processing program generation processing 7
The auxiliary processing program generation processing 705 generates an auxiliary calculation program 710 by FORTRAN based on the mathematical expression 44 of the auxiliary processing. Here, there are recorded a force based on the internal interaction between particles, a center of gravity momentum correction for improving calculation accuracy, a subroutine for calculating physical quantities such as energy, temperature, and pressure, and the like. The auxiliary calculation program 710 is generated as a set of a plurality of subroutines. FIG. 15 shows a method of generating the auxiliary calculation program.

First, the processing 1501 is the mathematical expression internal representation 44.
The following processing is performed for all items in the auxiliary processing list. The process 1502 extracts the auxiliary process name from each auxiliary process list, and the process 1503 extracts the operand name from the corresponding operand list of the auxiliary process. A process 1504 creates a header for making the auxiliary process a subroutine. That is, the already created header program 701 is loaded by the INCLUDE statement of FORTRAN, and further, the declaration statement of the local variable used only within the subroutine is created. A process 1505 takes out process data from each operation list and creates a program corresponding to the operation content. By the above, the auxiliary processing program 710 is generated. The above is a general description of the operation of the program automatic generation processing 2.

2. Specific Example Next, in order to specifically describe an example, a simulation of melting of NaCl will be described as an example of particle simulation. The purpose of this simulation is to investigate changes in physical properties and structure before and after the melting point of NaCl.

(1) Specific Example of Simulation Information 1 Simulation Prescription for Defining NaCl Melting Simulation
FIG. 16 shows an example of the application information 1. (1-1) Spatial region shape information: In FIG. 16, spatial region shape information 1601 is a specific example of the spatial region shape definition information 11 in FIG. Spatial region shape information 1601
Indicates that a NaCl-type crystal structure having a lattice constant of 5.628Å is used as a basic cell, and a space in which three basic cells are connected in the direction of each spatial axis is a domain in which particles exist. This domain is treated as an infinite series due to periodic boundary conditions. FIG. 17 shows its conceptual diagram. The basic cell 1701 is a basic cell of NaCl type crystal, and has Na ions and Cl inside the basic cell having a lattice constant of 5.628Å.
There are four ions each. Large white circles and black circles are particles corresponding to this basic cell, and small white circles and black circles are particles corresponding to the adjacent basic cell. The entire area 1702 is formed by connecting three basic cells 1701 in each spatial axis direction.

(1-2) Particle attribute information: Continuing from FIG.
Returning to step 6, an example of input information will be described. Particle attribute information 16
02 is a specific example of the definition information 12 of particle attributes in FIG. In the particle attribute information 1602, 108 particles of two kinds of Na and Cl are respectively in the entire region 1702, the initial positions are arranged according to the NaCl type crystal structure, and the initial velocity is such that the initial temperature is 1296K. It indicates that the Gaussian distribution is used. In addition, as attributes that each particle has for each type, mass (Na: 23.0, Cl: 35.4)
5) and electric charge (Na: +1, Cl: -1).

(1-3) Control condition information: Control condition information 1
Reference numeral 603 is a specific example of the control condition definition information 13 in FIG. The control condition information 1603 is that the difference time step is 2.5 femtoseconds, and the set temperature is 12 at time 0.
96K to 1310K after 10 picoseconds, rescale the temperature when the system temperature is more than 20K away from the set temperature, and 0.5 picosecond intervals between 5-10 picoseconds and 15-20 picoseconds. It indicates that the physical quantity is calculated by.

(1-4) Equation information: Equation information 160
4 is a specific example of the definition information 14 of the equation in FIG. The equation information 1604 is information that defines a motion equation of a particle and an undefined amount function used in the equation. Here, a rigid ion potential model is used as the interparticle interaction potential. Each coefficient B, C and D in the model has already been defined as a particle attribute. In particular, the interaction coefficient of the particle attribute information 1602 corresponds to the coefficient B.

(2) Example of description of simulation information 1 (2-1) Spatial region shape information: NaCl shown in FIG.
Shape information 16 in the case of melting simulation
A description example of 01 is shown in FIG. The content shown in FIG. 18 is a specific example of the spatial area shape definition information 11 shown in FIG. Information 1804 that defines a boundary condition 1805 and a boundary condition 1805. The spatial dimension information 1802 indicates that the space is three-dimensional and each dimension is named X, Y, and Z. Space specific range definition information 1
In 803, the basic area CELL has a lattice constant of 5.628Å
It has a NaCl type crystal structure. The range definition information 1804 of the entire space region indicates that the range in which the phenomenon occurs is a shape in which three basic CELL regions are linked in each dimensional axis direction. The boundary condition 1805 is the whole area Who
It is shown that le continuously continues infinitely in the X, Y, and Z axis directions.

(2-2) Particle attribute definition information: FIG. 19 shows a description example of the particle attribute definition information 1602 in the case of the NaCl melting simulation shown in FIG. The content shown in FIG. 19 is a specific example of the particle attribute definition information 12 shown in FIG. 1, and includes information 1901 defining the type of particle, information 1902 defining the number of particles, and if necessary specific particles. Specifying information and variable definition information 190 for particle attributes
3, 1904, and 1905, particle attribute invariant definition information 1906, 1907, and 1908, and particle attribute change amount initial value setting information 1909 and 1910. The particle type definition information 1901 indicates that there are two types of particles and they are named Na and Cl, respectively. Particle number definition information 1902 has 108 Na and Cl
108 are present in the whole area Whole respectively. The particle attribute variable definition information 1903 indicates that Mass and Chrg exist as variables that differ depending on the particle type. The definition information 1904 indicates that variables B, C, and D exist for the combination of particle types. In the definition information 1905, each particle has a variable r as a space vector amount,
It has v and F. Here, Mass represents the mass of the particles, Chrg represents the charge amount of the particles, B, C and D are the amounts for defining the interaction between the particles, and r
Is the spatial position of the particle, v is the velocity of the particle, and F is the force acting on the particle. Particle attribute invariant definition information 1
906 indicates that the particle attribute variable Mass is 2 for Na.
It has a fixed value of 35.45 for 3.0 and Cl. Other definition information 1907 and 1908
Is also the same. Initial value definition information 190 of particle attribute change amount
9 indicates that the initial position of each particle is arranged at the crystal lattice point inside the whole region Whole, and the definition information 1910 is that the distribution of the initial velocity of each particle is Gaussian determined by the specified temperature, the number of particles and the mass. It indicates that the distribution is set.

(2-3) Control condition information: FIG. 20 shows a description example of the control condition information 1603 in the case of the NaCl melting simulation shown in FIG. The content shown in FIG. 20 is a concrete example of the control condition definition information 13 shown in FIG. The auxiliary process definition information 2002 defines the auxiliary process contents used in 2001. The environment attribute and control condition definition information 2001 includes variable definition information 2003, invariant definition information 2004 and 2005, initial control condition definition information 2006, and intermediate control condition definition information 200.
7, 2008 and 2009, and end-time control condition definition information 2010 and 2011.

The variable definition information 2003 includes Energy, Temp, Press, t, DT, Ep as environment variables.
s, Elechrg, Boltz, Pi, STEMP,
And T1, t0, etc. are present. En
"ergy" represents the total energy of the system, "Temp" represents the temperature of the system, "Press" represents the pressure acting on the system,
t represents time, DT represents time step size, Eps represents dielectric constant, Elechrg represents elementary charge amount, and Bo
ltz represents the Boltzmann constant, Pi represents the pi,
STEMP represents the set temperature of the system. Also, T1 and T2
Is a defined quantity corresponding to temperature, and t0 and the like are quantities corresponding to time.

The invariant definition information 2004 is the environment variable Ep.
It indicates that each of s, Elechrg, Boltz, and Pi has a specified value. The same applies to the environment variables T1, t0, etc. in the invariant definition information 2005. In the initial control condition definition information 2006, DT is set to 2.5 at the start of the simulation, and the set temperature STe is set.
It is shown that mp is T1 or 1296.

The intermediate time control condition definition information 2007 shows that when the time t is t1, that is, 5000, the set temperature STEMP is set.
Is reset to T2, that is, 1310. The intermediate control condition definition information 2008 is the temperature Temp.
Is 20 or more away from the set temperature STEMP, the temperature Temp is reset to the set temperature STEMP (TempR
escale). TempRes
The specific contents of the case are described in the auxiliary process definition. In the intermediate time control condition definition information 2009, the time t is t1.
Between t and t2, and when the time t is between t3 and t4,
It shows that the physical quantity is calculated for each time 500.

The end-time control condition definition information 2010 ends the simulation when the time t reaches t4, and the end-time control condition definition information 2011 indicates the position r of each particle at that time.
And velocity v are to be saved to a file. When the environment attribute and control condition definition information 2001 includes the contents using the auxiliary process, it is necessary to describe the contents of the auxiliary process as the auxiliary process definition information 2002. The auxiliary process definition information 2002 includes a plurality of auxiliary process definitions 2012. The auxiliary process definition 2012 is the auxiliary process name TempRe
It describes the processing contents of the scale. Temp
Rescale indicates a process of resetting the temperature T to Tt. That is, the velocity of each particle is adjusted so that the kinetic energy is exactly at the set temperature. Specifically, it indicates that the velocity of each particle is multiplied by the square root of the ratio of the system temperature T and the set temperature Tt. The other auxiliary processes are similarly defined.

(2-4) Equation information: Equation information 1 in the case of NaCl melting simulation shown in FIG.
FIG. 21 shows a description example of 604. The content shown in FIG. 21 is a specific example of the equation definition information 14 shown in FIG. 1, and includes the equation definition information 2101 and the difference method definition information 21.
02 and auxiliary function definition information 2103. The equation definition information 2101 is information that defines an equation that describes the behavior of a particle, and is described in the form of simultaneous equations. The symbol D [r, t] in the equation means that the particle position r is differentiated with respect to time t. Since the variables r, v, and F have already been defined as the space vector given to each particle, it is shown that the three-dimensional vector simultaneous differential equation 2101 holds for all particles specified by Na and Cl. .

The difference method definition information 2102 is information defining a method of differentiating the equation of motion. The difference method definition 2102 indicates that the LeapFrog method is used as the difference method. Frequently used difference method has already been registered in the computer library, and the difference method can be specified simply by specifying the name. When instructing a differentiating method that is not registered in the library, instruct the replacement content of the differential operation. Specifically, "D
Designate as [f, t] → (f (t + Δ) −f (t)) / Δ ″.

The auxiliary function definition information 2103 is information for defining the undefined amount used in the equation definition information 2101. The auxiliary function definition 2103 is the equation definition information 2
This is a definition of an undefined amount F contained in 101, and shows that the force F acting on the particle is given by the two-body force using the ion model. In FIG. 21, the parameters that define the ion model are B, C, and D, and these quantities are already defined in the particle attribute definition 12 as particle attribute invariants. "FORCE" of auxiliary function definition 2103
2 ″ indicates that a model function that has already been registered is used as the two-body force. The first operand is a name that defines the model function, and the second and subsequent operands give the coefficients included in that model function.

(3) Specific Example of Particle Type Equation Translation Difference Processing 3 Next, the content of the particle type equation translation difference processing 3 will be described using a specific example of this embodiment. (3-1) Spatial region shape translation process 31: The spatial region shape translation process 31 inputs the spatial region shape definition information 11 shown in FIG. 18, and follows the procedure shown in FIG. Generate an internal representation 41. First, the information (1801 in FIG. 18) designating each unit system of the data given by the particle simulation information 1 is read and registered in the unit system list 2212 in FIG. From the unit system definition information 1801, the unit of length (Length) is Å, time (Tim)
The unit of e) is fsec (femtosecond) and energy (E
The unit of energy is eV, temperature (Temperature)
Read that the unit of re) is K. This information is
It is a default value that specifies the units of various physical quantities that appear later.

Next, by reading the space dimension information 1802 of FIG. 18, the number of dimensions and the dimension name of the space are extracted (201) and registered in the dimension list 2201 of FIG. 22 (202). In the case of the spatial dimension information 1802, the dimension name is Space, the number of dimensions is 3, and the names of each dimension are X, Y, and Z, respectively. Therefore, dimension list 2
The name Space is registered in the name field 2203 of 201, and 3 is registered in the dimension number field. The name of each spatial dimension is registered in the individual dimension name field 2206 and pointed to by the pointer field 2205 (203). This dimension list 2201 is updated at the time of translating particle attribute data, and is referred to at the time of translating various numbers of dimensions.

Subsequently, the range definition information 18 of the space specific area 18
03 is read and information designating a specific area is registered in the area list 2202 (204 to 207). In the case of the range definition information 1803 of the space specific area, the area name is CELL.
And is a basic structure of a NaCl type crystal having a lattice constant of 5.628. The crystal structure of the NaCl-type crystal is searched from the region shape database, it is confirmed that the corresponding crystal structure exists in the database, and C is added to the shape name of the region CELL.
Register the crystal structure name NaCl and lattice constant 5.628 in the information that defines the shape, and use Angstrom (Å) as the unit of length in the shape specification information.
Are registered in the area list 2202. If the unit of length of the shape defining information is not specified, the unit system of length (Length) is read from the unit system list 2212. Therefore, the name CELL is registered in the area name field 2207 of the area list 2202, Crystal is registered in the shape name field 2208, and information defining the structure of Crystal in the shape defining field 2209, that is, the structure classification name NaCl and the lattice constant 5. 62
8 is registered. Further, Å which is a unit of length is registered in the unit name field 2211. Then, from the area name field 2207 to the shape name field 2208
From the shape name field 2208 to the shape defining field 2209, and from the shape name field to the unit name field.

Next, range definition information 1804 for the entire spatial area
Is read and registered in the area list similarly to the range definition of the specific area (208, 209). In this case, the area name is Whole. The shape name of the area is CUBE,
The dimension in each axial direction indicates the size of CELL and is represented by three values. Therefore, the name Whole is registered in the area name field 2207 of the area list 2202, CUBE is registered in the shape name field 2208, and the dimension defining CUBE is registered in the shape defining field 2209. What is different from the case of the space specific area CELL is that the shape is CUBE, and the dimension defining it is 3 in each dimensional direction.
It means that each unit is individual, and that the unit for defining the shape is given by CELL. Therefore, the shape definition list 22
Three sets of 0 and 3 are continuously registered in 09, and the area name CELL is registered in the unit name 2211. The points for each field are the same as above.

Finally, the boundary condition 1805 is read in,
The boundary where the boundary condition occurs and the processing at the boundary are registered in the area list 2202 (210 to 214). The boundary condition 1805 indicates that a periodic boundary condition is provided in each spatial dimension direction of the entire spatial region. Therefore, the whole area Wh
Boundary condition name Pe for the boundary that defines ole
Register riodic. From the condition pointer field of the shape name 2208 pointed from the area name Whole, the boundary condition field 2210 is pointed to, and the boundary condition name Periodic is registered there. By the above processing, the spatial area shape data 11 of FIG.
The domain internal representation 41 shown in 2 is generated.

(3-2) Particle attribute translation processing 32: The particle attribute translation processing 32 inputs the particle attribute definition information 12 shown in FIG. 19 and performs the domain internal representation shown in FIG. 22 by the procedure shown in FIG. 41 is updated and the variable internal representation 42 shown in FIG. 23 is generated.

First, the particle type number definition information 190 shown in FIG.
By reading 1 it is extracted that the number of particle types is 2 and their names are Na and Cl (30
1). The following information is additionally registered in the dimension list 2201 of FIG. 22, that is, Species is registered in the dimension name, 2 is registered in the number of dimensions (302), and N is registered in the name of each dimension.
Register a and Cl (303). The registration procedure is
This is done in the same way as the registration of the spatial dimension. Next, particle number definition information 1
902 is read, the number of particle type name Na is 108,
It is detected that the number of particle type names Cl is 108 (304). Then, the dimension names representing the numbers of Na and Cl are NaNum and ClNum, and the dimension numbers are both registered as 108 in the dimension list 2201 (30
5).

Next, the definition information 190 of the particle attribute variable.
3, 1904, and 1905 are read, the name and the number of dimensions of each particle attribute variable are extracted, and registered in the variable list of the variable internal expression in FIG. 23 (306). The definition information 1903 is read, and it is extracted that there are two variable names Mass and Chrg, both of which have elements corresponding to the number of particle types (307). Variable name Mass and number of dimensions Specie
s is a variable list 2301 and a dimension number list 230, respectively.
2 is registered (308). The same applies to the variable Chrg.
Further, the definition information 1904 is read, and it is extracted that the variables B, C, and D are present and have the same number of elements as the number of particle types and combinations of particle types. Therefore, the number of dimensions registered in the number-of-dimensions list is Types * Species. Similarly for the definition information 1905, variables r, v,
And F have as many elements as the number of combinations of the spatial dimension number and the total number of particles.

Next, the definition information 190 of particle attribute invariants
6, 1907, and 1908 are read, the specified variable is detected as an invariant, a pointer from the corresponding variable list to the fixed value list is connected, and the fixed value is registered (309, 310). Particle attribute invariant definition information 1
In the case of 906, the variable name Mass is set to the variable list 2301.
From the corresponding dimension list 2302 to extract that the dimension name is Species. It is extracted from the dimension list 2201 that the dimension name Species has the dimension number 2 and the corresponding names are Na and Cl. From the particle attribute invariant definition information 1906, 23.0 is read as a fixed value for Na and 35.45 is read as a fixed value for Cl. Since Mass has a fixed value, pointer field 23 of variable list 2301
Set the pointer from 03 to the fixed value list 2304,
Register the numerical value for the number of dimensions. The definition information of other particle attribute invariants is processed in the same manner.

Next, the initial value setting information 1 for the amount of change in particle attributes
909 and 1910 are read, the initial position and initial velocity of each particle are recognized from the information, and registered in the initial value list 2305 included in the variable internal expression 42 (311, 3).
12). By reading the initial value setting information 1909, it is recognized that the initial value of the particle position r is on the grid point in the whole area Whole. From the area list 2202, the whole area Whole is 3 in each dimension in units of CELL.
Is recognized as having a length of. Similarly, from the region list 2202, it is known that the region CELL has a NaCl-type crystal structure having a lattice constant of 5.628Å. Therefore, the above-mentioned crystal structure data should be read from the crystal structure database and proportional calculation should be performed using the lattice constant. Can determine the initial position where the particles should be placed.

Depending on the content of the particle simulation information 1, it may be possible to randomly arrange the initial positions of the particles within the domain, or to give the initial positions by the data already stored in the file. When randomly arranging, the initial value setting information 190 of the particle attribute change amount in FIG.
9 as "r = Uniform Random Dist.
It is achieved by specifying "in whole".
In this case, the particle attribute translation processing 32 avoids calculation divergence and increase in error caused by the positions of the particles being too close to each other or the distance between the particle and the boundary being too close.
It has a function to automatically correct the particle position. When setting the particle initial arrangement from the file, the initial value setting information 1909 of the particle attribute change amount is set to “r = load flow”.
This is achieved by specifying m file "file name"".

By reading the initial value setting information 1910, the initial velocity of each particle is recognized in the same manner as the initial arrangement,
This is recorded in the initial value list in the variable internal expression 42.
From the initial value setting information 1910, an instruction to apply a Gaussian distribution depending on the specified temperature, particle number and mass to the distribution of the initial value of the velocity v of each particle is read. The kinetic energy of particles in the system is calculated from the designated temperature, and the average energy per particle is calculated from the number of particles.
A Gaussian random number is generated, the kinetic energy of each particle is Gaussian distributed around the average energy, and the mass is taken into consideration to convert it into the velocity of each particle. The value is registered in the initial value list 2305 pointed from the variable list 2301.

(3-3) Control condition translation process 33: The control condition translation process 33 inputs the control condition definition information 13 shown in FIG. 20, and carries out the variable internal expression shown in FIG. 42 is updated, the condition-event table 43 shown in FIG. 24 is created, and the formula internal expression 44 of the auxiliary process shown in FIG. 25 is created.

First, the environment variable definition information 2003 shown in FIG.
By reading the name of the environment variable and the number of dimensions, and these are additionally registered in the variable list of FIG. 23 (40
1, 402). In this embodiment, the number of dimensions is 1, but a variable having a spatial attribute may be used. For example, since the variable name Energy has a dimensionality of 1, the variable list 230
The name Energy is registered in 1, and the number of dimensions list 2302
Register the number of dimensions to 1. The same applies to other variables.

Next, definition information 2004 and 2 of environment invariants.
005 is read, the specified variable is recognized as an invariant, a pointer from the corresponding variable list 2301 to the fixed value list 2304 is connected, and the fixed value is recorded (402, 403). This procedure is similar to the case of the particle attribute translation process 32. For example, it is read from the environment invariant definition information 2004 that the variable Eps is an invariant and its value is 1.43, and the variable name Eps of the variable list 2301 shown in FIG. 23 is pointed to the fixed value list 2304. , A fixed value of 1.43 is registered there. The same applies to the invariants of other environment variables.

Next, the initial-time control condition definition information 2006 is read, and the variable name for which the initial value is to be defined and the value set for that variable at the start of simulation are recognized (40
5, 406). The specified variable name is detected from the variable list 2301 in the variable internal expression 42 shown in FIG. 23, the pointer to the initial value list 2305 is set, and then the initial value is registered in the initial value list. This procedure is also similar to the case of the particle attribute translation process 32.

Next, the intermediate-time control condition definition information 200
7, 2008, 2009 and the end-time control condition definition information 2010, 2011 are sequentially read, and the processing contents and the processing execution conditions are recognized by separating the contents of the information by the condition descriptive words such as at and if. Is recorded in the condition-event table 43 shown in FIG. The condition-event table 43 includes processing item number 2401 to condition list 24.
02 and a pointer to the event list 2403. Each variable used in these lists is pointed to the variable list 2301 of the variable internal expression 42, and each process in the event list 2403 is pointed to the auxiliary process list 2501 in the formula internal expression 44 of the auxiliary process. However, since the processing such as the substitution operation does not require the auxiliary processing definition, it is not pointed to the mathematical expression internal representation 44.

In the case of the intermediate control condition definition information 2007,
The description "t = t1" after the condition description word at is the processing execution condition, and "STemp = T2" before the condition description word at is the processing content. The processing execution condition is registered on the condition list 2402 pointed to by the processing item number 2401.

In this embodiment, in order to facilitate generation of a FORTRAN program, a logical operator is described by an expression similar to the FORTRAN language. The processing content is registered on the event list 2403 pointed to by the processing item number 2401. In this embodiment, the operands are registered by enumerating the operands required by the above-mentioned operation or auxiliary processing after the operation or auxiliary processing name. An operand is not always a variable name, so if it does not exist in the variable list, the operand is regarded as a character string. For example, in the case of the intermediate time control condition definition information 2007, the processing item number 240
The logical expression description of the conditional expression “t = t1” in FORTRAN language, that is, “t.EQ.1000” is registered in the conditional list 2402 pointed from the number 1 of 1. t1
Is recognized as a fixed value by referring to the variable list 2301, and the fixed value is used.
The processing content “STemp = T2” is registered in the corresponding event list 2403. The calculation content is "=",
That is, it is a substitution process, and the operands required for the substitution process are the variable STEMP to be substituted and its value 1310.
In case of intermediate control condition definition information 2008, processing item number 2
Condition list 2402 pointed from number 2 of 401
The conditional expression "Temp-Stemp> 20 orStem
p-Temp> 20 ”in FORTRAN language, ie,“ Temp-Stem.GT.2 ”
0. OR. STemp-Temp. GT. 20 ”is registered. The processing content “TempRescale” is registered in the corresponding event list 2403. This processing content is interpreted as the auxiliary processing definition description 2002, and registered in the auxiliary processing list 2501 in the mathematical expression 44 of the auxiliary processing. In the case of this processing content, there is no operand. The other control condition definition information is recorded in the same manner.

The end-time control processing condition definition information 2010 is a definition of the end condition, and the end-time control processing condition definition information 20
Reference numeral 11 is the processing content at the end. In the case of this specific example, the processing content at the time of termination is only one, but in general, there are a plurality of cases. In that case, after defining the end condition, it is sufficient to list only the processing contents similar to the description of the initial processing.

Finally, the auxiliary process content 2002 is recorded in the form of the auxiliary process mathematical expression 44 shown in FIG. The registered auxiliary process name is recorded in the auxiliary process list 2501, and the operation list 2502, operand list 2503,
The necessary variable list 2504 and the update variable list 2505 are pointed to the corresponding locations. The calculation list 2502 describes the processing contents executed in the auxiliary processing. The operand list 2503 is a list of operands required by the auxiliary processing. Required variable list 2
Reference numeral 504 describes a list of variables that must be defined in executing the above auxiliary processing. The update variable list 2505 is a list describing variables whose values are updated when the above auxiliary processing is executed.

In the case of the auxiliary process definition description 2012, the auxiliary process name TempRescale is set to the auxiliary process list 250.
Register to 1. The specific operation contents are registered in the operation list 2502 by the FORTRAN language description method. In the case of the auxiliary process TempRescale, since there is no operand, Null is recorded in the pointer field to the operand list 2503. TempRes
In case of case, variables that must be defined before executing the above auxiliary processing are STemp, Temp,
Therefore, three variable names of STEMP, Temp, and v are recorded in the necessary variable list 2504. In the case of TempRescale, the variable whose value is updated when the above auxiliary processing is executed is Temp.
Since there are two, p and v, the update variable list 2505
Two variable names of Temp and v are recorded in.

(3-4) Equation translation processing 34: The equation translation processing 34 inputs the equation of motion data shown in FIG. 21, and generates the mathematical expression internal representation 44 by the following procedure, that is, FIG. 27 and the differential equation internal expression shown in FIG. 27 are generated, and finally the recurrence formula internal expression shown in FIG. 28 is generated.

First, by reading the equation definition information 2101 in FIG. 21, it is recognized that the derivative of r with respect to t is equal to v, and the differential equation internal expression 2601 shown in FIG.
To get Equation representation 2601 indicates that the values of both branches connected by an equal sign are equal. The left branch is connected to a differential operator 2603 by t and a variable r on which the operator acts. The right branch is the variable v. Similarly, another differential equation internal expression 2602 is obtained.
The division symbol 2605 appearing on the right branch means that F of the left branch is divided by Mass of the right branch as seen from the division symbol. Further, the equation list 2604 is a list containing pointers to equation internal expressions 2601 and 2602 which describe motion. In the equation internal expression 44,
The ends of each branch are all variables, and the clauses in the middle are all operators except the equal sign. If the branch point of the differential operator is not a variable, the three differential decomposition methods 29 shown in FIG.
Decomposes the operator according to 01, 2902, and 2903 until the differential operator acts directly on the variable. FIG. 29
Is the sum of the two functions a and b, the difference, the product and the division for the division, and divides the differentiation of one function into the sum, the difference, the product and the division of the other function, It is represented by a structure.

Subsequently, the difference method definition information 2102 is read, it is recognized that the difference method is designated by a name, and the name is retrieved from the database. After confirming that the differentiating method is a registered method, the name of the differentiating method is registered in the differentiating list 2606. In the case of this specific example, it is recognized that the LeapFrog method is designated.

Next, a method of shifting from the differential equation internal representation shown in FIG. 26 to the differential equation internal representation shown in FIG. 27 will be described. In the differential equation 2601, the differential operator is replaced with a set 2703 of a division symbol, a difference time width, and a subtraction symbol, and the variable r on which the differential operator acts is two variables r (t + Δt) and r having different time expressions. (T) and another differentiated variable v is also a time expression variable v (t +
Δt / 2). In this case, LeapFrog
Since the modulus is specified, the times represented by r and v are shifted by half the difference time width Δt. The differential equations 2702 and 2702 are obtained by performing the same processing on the differential equation 2602.

Next, a method of shifting from the internal representation of the difference equation shown in FIG. 27 to the internal representation of the recurrence formula shown in FIG. 28 will be described. First, in the differential equations 2701 and 2702, one variable having the most advanced time among the differentiated variables is left in the left branch, and the other variables are moved to the right branch. This operation is performed by the four transition processes shown in FIG. 30, that is, transition 300 from sum to difference.
1, transition from difference to sum 3002, transition from product to division 3
003, and a transition from division to product 3004 to obtain an internal representation 2801.

Then, the order of the equation list is sorted according to the order of the times of the variables on the left branch. Equation 1
The time t + Δt of the left branch of is the time t + Δt of the left branch of Equation 2
Since it is before / 2, the equations 2 and 1 are changed in this order. Finally, the final recursion internal expression 2802 is obtained by writing the old one as old and the new one as new in correspondence with the time of each variable.

Finally, the auxiliary function definition 2103 is read, the undefined definition of the force F is obtained in the equation definition 2101, and registered in the auxiliary processing list 2501 of FIG. It is recognized that the registered two-body power is used by the character string "FORCE2". The first operand "IONMODEL" is searched, the functional system of the model and various coefficients required by the function are obtained, and the values after the second operand are read. The auxiliary process name is “F”, the operation list is “F = model function form obtained from database”, the operand list is B, C, D, and r, and the necessary variable list is r. , The update variable list is F. By the above process,
The equation translation processing 34 inputs the motion data shown in FIG. 19 and generates the equation internal representation 44 shown in FIG. The above is the description of the particle-type equation translation difference processing 3.

(4) Specific Example of Program Generation Process 5 Next, the contents of each process of the program generation process 5 shown in FIG. 7 will be described using a specific example. (4-1) Header program generation processing 701: The header program generation processing 701 follows the procedure shown in FIG.
The dimension declaration part shown in FIG. 31 is generated from the dimension list 2201 in the domain internal representation 41 of FIG.
8), the common variable declaration part shown in FIG. 32 is generated from the variable internal representation 42 of FIG. 23 (809-811). As shown in line 3101 of FIG. 31, the number of dimensions of the first item of the dimension list is set by a parameter statement having NP0001 as a constant name. The reason for using such a name as the constant name is to avoid duplication with the name specified by the user. However, since the content cannot be associated with the name, the original name of the constant name is output as a comment in the generated header program 706 to make the generated program easy to understand (804). Line 3 if the item in the dimension list has a pointer to the dimension name (805).
As indicated by 102, character arrays for the number of dimensions are declared, and the dimension name is declared by a parameter statement (806). The character array that stores the dimension name is CN0001, and the number of characters is the maximum number of characters in the dimension name. Following the character array declaration,
As shown in row 3103, name settings for each dimension are generated (807, 808). Character array definition is not performed for items that do not have a pointer to the dimension name. The above process is repeated for each item in the dimension list (802,
803), Get the header program of the dimension declaration part. This dimension declaration part header program is INCLUDE'd as a header file of a program generated thereafter.

Then, the first item of the variable list of the internal variable representation is read, the pointer from the corresponding dimension number list to the dimension list is traced, and the constant name expressing the corresponding dimension number on the program is recognized (810). ). First item M
In the case of ass, the number of dimensions is Species, and the constant name is NP0002. Therefore, line 3201 in FIG.
A variable declaration of the variable Mass as shown in (8) is generated (8
11). A comment is always added to the variable contents expressed by serial numbers such as NP0001 and CN0001. After repeating the same processing for each item in the variable list (809), the variable name is read again to generate the COMMON statement shown in line 3202 (812), and the header program of the common variable declaration part is obtained. This common variable declaration part header program is also INCLUDE'd as a header file of a program generated thereafter.

(4-2) Input / output program generation processing 70
2: The input / output program generation processing 702 reads the variable internal representation 42 shown in FIG. 23, generates the initial value data file 6 shown in FIG. 33, and also generates the initial value data reading program 707 shown in FIG. The data file generation and the reading program generation are shown in FIG.
It is executed according to the procedure shown in. In the header generation (901) of the read program, the subprogram declaration 3401 of the initial value data read subroutine, INCLUD for INCLUDE of the dimension number declaration and the common variable declaration.
The E statement generation 3402 and the WRITE statement 3403 for outputting the initial value read processing start are generated.
The upper six lines in FIG. 34 are examples of this generation.

Then, the following processing is performed on the variable having the pointer to the initial value list 2305 among all the items in the variable list 2301 (902 to 907). Process 9
04 is a variable name 330 as a comment for data recognition
1 is output to the data file 6, and the number of elements 3302 is output to the data file 6. Process 905 outputs the initial value 3303 corresponding to the variable to the data file 6, and process 9
06 generates a program part 3404 for skipping the variable name and the number of elements in the data reading program 707, and the processing 907 processes the data reading program 707.
The initial value reading program part 3405 in is generated.

An output example of the variable name and the number of elements is the upper two lines in FIG. Since the first variable having an initial value in the variable list is r, "r" is output as variable name information,
As the number-of-elements information, three numbers of the number of dimensions “2”, the number of elements in the first dimension “3”, and the number of elements in the second dimension “216” are listed. An output example of the initial value corresponding to the variable is shown in FIG.
It is shown in the 3rd and subsequent lines, and lists the values of all 648 elements. An output example of the program part for skipping the variable name and the number of elements in the data reading program 707 is the READ statement 3404 with no operand in FIG. The output example of the initial value reading program portion in the data reading program 707 is the READ statement 3 below it.
405. After performing the same processing for all items in the variable list, finally in the footer 3 of the reading program.
406 is generated (908). The last four lines in FIG. 34 correspond to this, a WRITE statement for outputting the end of the initial value reading process is generated, and a RETURN statement and an END statement for describing the end of the subroutine are generated.

(4-3) Processing control program generation processing 7
03: The process control program generation process 703 generates the process control program 708 having the process control flow shown in FIG. 11 according to the process control program generation method shown in FIG. 10 with the condition-event table of FIG. 24 as the main input. To do. It is easy to generate the main program of the simulation program described in FORTRAN language from the flow shown in FIG.

(4-4) Time evolution program generation processing 7
04: The time evolution program generation process 704 mainly generates the time evolution program 709 by FORTRAN based on the internal expression of the recurrence formula. It is possible to immediately generate a time evolution program by an assignment statement from the internal representation of the recurrence formula shown in FIG. Since each variable to be updated is a quantity having two dimensions of space and particle number, the structure of the assignment statement enclosed by the double DO loop statement is obtained. Of course, the include statement of the dimension declaration part and the common variable declaration part is generated as the header of the subroutine.

(4-5) Auxiliary processing program generation processing 7
05: The auxiliary process program generation process 705 executes FORTRAN based on the internal expression of the auxiliary process equation shown in FIG.
To generate the auxiliary calculation program 710. The generation method is as shown in FIG. All of these auxiliary processes are realized by subroutines, and all have the INCLUDE statement of the dimension declaration part and the common variable declaration part as the header. The above is the description of the program generation processing 5.

After that, the generated FORTRAN calculation program 6 is converted into a machine language calculation program by a translation process according to a general FORTRAN program execution procedure, and is executed by the calculation device 8. When running,
The simulation input data 7 generated by the program automatic generation processing 2 is input, and after the calculation, the simulation result 9 is output to a line printer, an image terminal, or the like.

3. Other Embodiments The above is a description of one embodiment, but some modifications are conceivable. Hereinafter, an embodiment in which various modifications are partially performed will be described. (1) Item designation of particle simulation information 1 by interactive processing In the above embodiment, the particle simulation information 1 described in advance in a file or the like is read to automatically generate a program. A method of designating various items of the particle simulation information 1 while interacting with the (input / output device 534) can be considered. FIG. 35 shows an example of a screen when various items of the particle simulation information 1 are input by interactive processing. Figure 3
A screen 3501 of No. 5 is a screen for inputting by interactive processing. An area 3502 is a window for selecting an input item, and an area 3503 is a window used when it is necessary to input characters. When the "equation" in the leftmost input item of the input item selection window 3502 is selected, the selected item is reversed in black and white, and a list of items that can be selected from the above selection items is displayed in the menu on the right side. To be done. The particle simulation information 1 to be input can be specified by the same operation. When describing the content that does not exist in the menu, select “Other” from the above items and describe the predetermined content in the character input window 3503. In the input information specifying method using the menu shown in FIG. 35, the program automatic generation processing 2
By registering all the input item names permitted inside the menu in the menu, the information input person does not need to correctly store the input item names. In addition, it is possible to reduce input mistakes due to typographical errors or omissions. Moreover, it is often used in particle simulations, such as the functional system of model potentials for two-body interactions,
In addition, by registering commonly used definition contents in the menu in advance, the input operation amount of the information input person can be greatly reduced.

Further, when inputting the environmental conditions of the simulation system such as constant pressure and constant temperature, there are mutually exclusive selection items. FIG. 36 shows how the input item selection screen changes in that case. Terminal screen 360
In the environmental condition setting window 3602 appearing in No. 1, the conditions of constant temperature and constant number of particles are already selected. The selected condition is reversed in black and white. Therefore, if a new condition of constant pressure is newly selected, as shown in the window 3603, the condition item of constant pressure is reversed in black and white, and at the same time, other exclusive environmental conditions are filled in with a white background and become unselectable. .. In this way, by notifying the person who specifies the input information that selection is not possible, it is possible to reduce erroneous input. Although FIG. 36 shows an example in which the non-selectable state is displayed by painting with a white background, it is also possible to make the characters of the item readable by lowering the brightness of the displayed characters as a more preferable embodiment. Is. That is, it is necessary to be able to read what kind of item there is and to understand that the item cannot be selected.

(2) Interactive visual control condition definition designation method As one of the particle simulation information 1, the control condition definition information 13, that is, the environmental control condition and control of the space where the particle itself exists or the space where the particle may exist. You need to specify the method.

In the embodiment described above, as shown in FIG. 24, the control condition for defining the timing for performing the control process,
The necessary number is listed as a set with the processing contents to be executed at that time. If the control condition and the content of the control process are simple, it is easy to specify them by the method shown in FIG. However, when various temperatures are changed during execution of the simulation, the control condition definition description is as shown in FIG. 37, and an extremely large amount of information must be defined. In the control condition definition description 3701 shown in FIG. 37, a control process 3704 for changing the set temperature for each execution step of the simulation is added. By this processing 3704,
The temperature of the system can be changed freely. Further, the control condition definition description 3706 defining the change contents of the set temperature and the set pressure is very complicated because the setting is changed many times. In such a case, incorrect input data may be given. One is that since the amount of data becomes huge, the probability of erroneous specification of a numerical value or the like during manual input increases. The other is that even if the data to be input is different from the originally intended value, it is difficult to notice the mistake with the control condition definition description method as shown in FIG.

FIG. 38 shows the result of graphically displaying changes in the set temperature and the set pressure under the control condition example of FIG. The horizontal axis 3802 of the graph 3801 represents a simulation execution step, and represents a virtual time in the simulation process. This graph shows changes in two quantities, temperature and pressure. Temperature graph 380
The value of 5 is given on the left vertical axis scale 3803 and the value of the pressure graph 3806 is given on the right vertical axis scale 3804. When examining the set value, the value is usually confirmed in such a visualized state. If the target amount is visualized by a graph, etc., confirming that the data you are trying to enter is the originally intended value,
You can set the value. Usually, after the set value is determined by a graph, the time of the entire simulation is divided into a plurality of stages according to the change situation of the set value, and the set value of each control condition variable is extracted for each stage. The extraction result of the set value is shown in FIG. The table of FIG. 39 is created after or during the creation of the graph of FIG. Each stage 39
For each 01, time 3902, temperature 3903, and pressure 39
05 is extracted and the slope in each section is calculated. In the case of the present embodiment, as shown in FIG. 37, since the set value and the slope with respect to the time step are given to change the value of the environment variable on the graph, the temperature slope 3904 is also correspondingly changed in FIG. 39. And the pressure slope 3906 are calculated. If the control condition variable is changed by another method, it is necessary to extract the data accordingly. Further, it is converted into the form of FIG. 37 which is a data format required as the control condition definition description. When inputting the data, an error in the data may occur due to an input error or the like.

In the embodiment described below, that is, in the interactive visual control condition definition designating method, it is possible to reduce the data error and the number of input man-hours when the control condition definition description is designated.

(2-1) Outline of interactive visual control condition definition designation method: The interactive visual control condition definition designation method can be implemented using a graphic terminal. Figure 40
Shows the outline of the interactive visual control condition definition specification method. Interactive visual control condition definition specifying method 4000
Includes a control condition change diagram creation process 4001, a function reading process 4002, a control condition generation process 4003, and a control time sorting process 4004. In the control condition change diagram creation processing 4001, a change condition 4005 of control conditions such as temperature or pressure is created on the screen of the graphic image terminal while confirming on the screen. The process 4001 is performed by the number of necessary control condition variables. Next, the function reading process 40
In 02, the graph 4005 created in the control condition change diagram creation processing 4001 is input, and the state of the change represented in the graph is read as a functional form 4006. What is actually input is not the graph 4005 itself, but the internal data held to represent the graph 4005. Further, the control condition generation processing 4003 is performed by the generated function format 4
The control condition and the processing content 4007 are extracted from 006.
Finally, a control condition definition description 4008 is obtained by a sorting process 4004 for rearranging in order of the control time used as the control condition.

Interactive visual control condition definition designation method 4
000 is implemented on the graphic terminal (input / output device 534). FIG. 41 shows an output screen at that time. A plurality of windows are displayed on the display 4101 of the terminal. Control condition change diagram creation window 4102
Is an area for visually confirming the change in the control condition and creating the shape of the change. The character input window 4103 is an area for inputting various information in the change diagram creation window 4102. The analysis display window 4104 is an area for analyzing the graph while creating a change graph in the control condition change diagram creation window 4102 and immediately displaying a warning when an erroneous operation is performed. By providing the analysis display window 4104,
You can check the changes in the control condition variables by numbers. However, since the grid 4105 corresponding to the scale of the graph is displayed over the graph in the window 4102, the approximate value of a predetermined point can be read. The operation of creating the change diagram is mainly performed using the mouse 4108.
The selected object can be transmitted to the program by placing the mouse pointer 4106 on the object to be selected and pressing the mouse button 4109. Also, the keyboard 41
07 is also used when setting the axis name, range, lattice spacing, and the like.

Next, the respective processing parts (4001 to 4004) of the interactive visual control condition definition specifying method 4000 will be described. (2-2) Control Condition Change Diagram Creation Processing 4001: FIG. 42 shows the processing flow of the control condition change diagram creation processing 4001.
41, 43, and 4 show screen changes corresponding to the processing.
4 will be described. The graph creation initial processing 4201 is
The input of the name and change range of the vertical axis and horizontal axis of the graph in the character input window 4103 of FIG. 41 is prompted, and the input value is read. A process 4202 is a graph framework 430 in which axis names and ranges are assigned from the read values.
1 is generated in the control condition change diagram creation window 4102. In order to make it easy for the user to read the numerical values of the graph, each axis is divided into about 10 grids 4302, which are indicated by broken lines in the graph. Subsequently, in the initial value creation processing 4203 of the control condition change diagram, the case where the value on the vertical axis does not change at all is displayed in the graph. The horizontal line 4303 in FIG. 43 corresponds to this. The value of this line is obtained by subtracting the intermediate value of the vertical axis 4301 from the start point to the end point of the horizontal axis. This means that the control condition on the vertical axis does not change with respect to the change range on the horizontal axis. After completing these initial tasks, the process 4204 ends the operation, ie, the end field 430 in the window.
The change diagram creation processing (4205 to 4208) by the subsequent interactive operation is repeated until 4 is selected.

In the change diagram creation processing 4001, basic operations are performed using the mouse pointer 4106. The process is executed according to the object in the graph pointed by the mouse pointer 4106. The main points to which the mouse pointer 4106 can point are the axes 4301, the connecting points 4401 between the lines of the graph, the lines 4402, and the change diagram creation end instruction field 4304 shown in FIG. When any of these is selected by the mouse pointer 4106, the corresponding process is performed, and the process waits for the next mouse pointer instruction. When the mouse pointer 4106 selects the vertical axis 4301, the processing 4205 changes the axis name, the range of change amount, the display format, and the like.
That is, each current value is displayed in a new window and the correction is prompted. Subsequently, the process 4206 changes the axis and grid of the graph according to the corrected content. When the mouse pointer 4106 selects a line on the graph, a process 4 of providing a new connecting point on a line that has been a straight line until then 4
207 and an operation 4208 of changing the connecting point position and bending the line are performed. For example, in FIG. 44, when the mouse pointer 4403 points to the line 4405, a connecting point is generated, and while the mouse pointer 4404 is moving, a connecting point 4406 is generated as a virtual position and these are connected by a broken line. Mouse pointer 4404
If the selected connecting point is between lines, operation 4208 for changing the position of the connecting point is performed. The position of the newly generated connecting point is also changed in the same manner as in the above processing 4208. The change diagram is generated by the above processing.

A) Process 4207 when a connecting point is newly created: The process 4207 when a connecting point is newly created while creating a change diagram will be described with reference to FIGS. 45 and 46. The line selected by the mouse pointer has a one-to-one correspondence with the section of the section list 4501. The process 4601 is a section m corresponding to the selected line.
Specify. The connection point list update processing 4602 is performed by the connection point list 450 pointed to by the section list 4501.
In 4, the list area is increased by increasing the number of connecting points by one. Further, the connection point m to the end is shifted backward, and the X and Y coordinates on the graph of the mouse pointer are displayed in the empty connection point m column in the X and Y coordinate fields 45, respectively.
Record at 05 and 4506. Then, the process 4603 is
The section list 4501 is updated, that is, the number of sections is increased by 1, the area of the list is increased, and the section m + 1 to the end is shifted backward. At this time, the section list 45
Start point end point pointer 4 from 01 to connection point list 4504
502 and 4503 are also shifted at the same time. The start point pointer in the column of the section m + 1 which is shifted and vacated is pointed to the connection point m, and the end point pointer is pointed to the connection point m + 1.
With the above processing, the new connection point creation processing ends.

B) Processing 420 for updating the connection points
8: Process 42 when updating the connection points during the creation of the change diagram
08 will be described with reference to FIGS. 45, 47 and 48.
The connection point selected by the mouse pointer has a one-to-one correspondence with the connection point in the connection point list 4504. A process 4701 identifies the selected connection point m. The new position of the connection point is virtually updated while the mouse button 4109 that is pressed when the mouse pointer is selected is pressed, and when the mouse button 4109 is released, the new position is fixed and The points are updated.

Process 4702 carries out the following processes (4703 to 4707) while the pressed mouse button is being pressed. A determination 4703 is made to change the process depending on the position of the mouse pointer with the mouse button pressed. The position of the moving mouse pointer is shown in FIG.
When it is inside the range of motion 4802 shown in FIG.
Makes the position of the mouse pointer a virtual position. In FIG. 48, the selected connection point is indicated by a black circle 4801.
When the position of the moving mouse pointer is outside the movable range 4802 shown in FIG. 48 and inside the graph area 4803, processing 4705 adopts the Y coordinate of the mouse pointer as the vertical value of the virtual position. However, the horizontal value is the range of motion 480
Take the X coordinate of the nearer end of 2. When the position of the moving mouse pointer is outside the graph area 4803, the process 4706 sets the value of the closest corner of the four corners of the movable range as the virtual position. After the virtual position is determined for each position of each mouse pointer, the processing 4707 deletes the broken line display at the old virtual position of the connection point and deletes it from the new virtual position to the previous and next connection point positions. Display broken lines. The above processing is performed while the mouse button is pressed.

After the mouse button that was being pressed is released,
The update work of the connection point position is started. First, processing 470
8 deletes the broken line display at the old virtual position. Subsequently, a determination process 4709 is performed to branch the process according to the final position of the mouse pointer when the mouse button is released. When the final position is within the range of motion 4802 in FIG. 48,
A process 4710 updates the connection point list with the coordinates of the mouse pointer in the graph. If the final position is outside the movable range 4802 in FIG. 48 and within the graph area 4803, processing 4711 updates the vertical value of the new connecting point with the Y coordinate value of the final mouse pointer, and the horizontal direction. The value of is updated with the X coordinate value at the near end of the range of motion as the connecting point. When the final position is outside the graph area 4803, it is determined to delete the selected connecting point, and the processing 4712 of deleting the selected connecting point is performed. Accordingly, the process of updating the connection point list and updating the section display before and after the connection point are simultaneously performed. If the selected connection point is neither the beginning or the end of the connection point list, the range of motion of the connection point is the area up to the preceding and following connection points, but if the selected connection point is the beginning or end, The range of motion is only the Y axis of the graph. That is, the X coordinate cannot be changed. The above two cases are distinguished by specifying the connecting point number and setting the movable range of the connecting point when the mouse pointer selects the connecting point. Also, when deleting the leading or trailing connecting points, a message indicating that deletion is not possible is output. This is the end of the description of the change diagram creation processing 4001.

(2-3) Function reading process 4002: Next, the function reading process 4002 will be described. FIG. 49 shows a section function table 490 storing the values of section functions.
1 shows the format of 1. The section function table 4901 has a range start position 4902, a section end position 4903, and a section initial value 4
Each field has a field 904 and a section gradient 4905. The function reading process 4002 generates a section function table 4901 from the section list and the connection point list. FIG. 50 shows a flow of the function reading process 4002. The process 5001 performs the following processes (5002 to 5006) for all the sections of the section list. In the section range setting processing 5002, the X coordinate of the connection point pointed to by each of the start point pointer and the end point pointer is set as the section range from the section list, and this is set as the range start position 4 of the section function table.
902 and range end position 4903. Process 5
003 checks the range width of the section range and branches the process depending on whether the value is 0 or not. If the section range width is 0, the process 5004 sets the section to the section function table 4
Delete from 901. The section in which the section range width is 0 does not need to be read as a function, but is meaningful as a graph. That is, it means that the variable changes rapidly at that time. If the section range width is not 0, process 5005
Performs the section initial value setting process, that is, sets the Y coordinate value of the connecting point pointed from the start point pointer of the corresponding section list as the section initial value. Next, the section inclination setting processing 5006 is a value obtained by dividing the difference between the Y coordinate of the connecting point pointed by the end point pointer of the corresponding section list and the Y coordinate of the connecting point pointed by the start point pointer by the section width. That is, the section inclination is calculated and set in the section inclination field 4905. With the above, the function reading process 4002 ends.

(2-4) Control Condition Generation Process 4003: The control condition generation process 4003 will be described with reference to FIG.
The following processing (5102, 5103) is performed for all the sections of the section function table 4901. The control condition setting process 5102 describes the section range start value as a control condition. The processing content setting processing 5103 describes the processing content in which the section initial value is the set value and the section inclination is the increment.

(2-5) Control time sorting processing 40
04: Finally, the process 4004 sorts the control conditions for the plurality of environment variables generated by the above process in order of control time. This is the end of the description of each processing part of the interactive visual control condition definition specifying method 4000.

(3) Designation of initial placement of particles As one of the particle simulation information 1, it is necessary to designate the initial placement of particles. If the crystal structure can be specified or the random arrangement can be set, it is easy to specify the initial arrangement of the particles, but it may not be possible to specify the initial arrangement of the particles in the system in which the simulation is performed only by the above setting method. For example, the atomic arrangement of the crystal surface or interface has a complicated structure different from the atomic arrangement in the crystal,
The initial arrangement of particles cannot be set only by the above-mentioned specification method. As a method of enabling such an arrangement setting, a particle arrangement setting method using a graphic terminal can be considered. In addition, even when specifying the crystal structure or random arrangement, by confirming the arrangement state on the screen,
You can significantly reduce mistakes in the input information specification. A particle arrangement setting method using a graphic terminal will be described with reference to FIG.

On the screen 5201 of the graphic terminal, a window 5202 displaying the arrangement of particles, a console 5203 for changing the viewpoint, numerical values such as the coordinates of particles and the angle between particles, and other parameters are designated. A character input window 5204 used for inputting is displayed. When the particle arrangement is set by the crystal structure or the random arrangement, the character input window 5204 is used to specify the arrangement method. By displaying the particle position in the window 5202 using a sphere located in the three-dimensional space, the information input person can visually recognize the relative arrangement of the particles. In the window 5202, particles can be easily input, selected, or deleted using a mouse or the like. The console 5203 is a control means for changing the viewpoint of the image displayed in the window 5204, and can be displayed as one window on the screen of the graphic terminal as shown in FIG. It can be realized by using the key input from, or it is also possible to use a device having a plurality of position setting dials. The console 5203 can assist the information input person in recognizing the particle position by rotating, enlarging, or reducing the image. The character input window 5204 is a window for inputting the input particle attributes, coordinates, relative positional relationship with other particles, and the like in characters or numerical values. Although a mouse can be used to set the rough arrangement of particles, it is necessary to specify numerical values for more precise arrangement setting. Particle simulations can range from a few particles to over tens of thousands of particles. However, normally, only about several tens of particles can be displayed as spheres on the screen and their arrangement can be recognized. Therefore, when it is necessary to set an arrangement with a larger number of particles, the definition space region is usually subdivided into a plurality of blocks and the particle arrangement is designated for each block. Alternatively, a method is used in which the particle arrangement is specified only for one block, and the particles in the block are periodically arranged for the other blocks to set the arrangement of all particles. In any case, it is necessary to have the function of subdividing the defined space area into several blocks and specifying the particle arrangement for each block. Such a function is performed by the particle simulation information 1 shown in FIG.
It can be realized by combining various setting conditions in the space area shape 11 of.

In the present embodiment, the case where the spatial region is three-dimensional is taken up, but even if it is one-dimensional or two-dimensional, only the domain in which the particles behave is different. Can be automatically generated. Further, the particle simulation calculation program can be automatically generated in addition to FORTRAN, as long as it is a programming language having the same level of description function as FORTRAN such as PL / I and PASCAL.

[0159]

According to the present invention, the number of man-hours for creating a program for controlling the behavior simulation of particles is FO.
Compared with the case of creating using RTRAN, etc., it is possible to greatly reduce the number and easily perform simulation.

Further, according to the present invention, the number of man-hours for creating various control conditions for controlling the simulation can be significantly reduced,
The created control conditions can be easily confirmed.

[Brief description of drawings]

FIG. 1 is a configuration diagram of a simulation apparatus showing an embodiment of the present invention.

FIG. 2 is a processing flow chart of a space area shape translation processing.

FIG. 3 is a processing flowchart of particle attribute translation processing.

FIG. 4 is a processing flow chart of control condition translation processing.

FIG. 5 is a processing flow chart of equation translation processing.

FIG. 6 is a diagram showing an internal representation of an equation in a tree diagram format.

FIG. 7 is a configuration diagram of a process of generating input data and a program from various internal expressions.

FIG. 8 is a diagram showing a method of generating a header program.

FIG. 9 is a diagram showing a method of generating a data file and a reading program.

FIG. 10 is a diagram showing a method of generating a processing control program.

FIG. 11 is a flowchart of a generated processing program.

FIG. 12 is a diagram showing a condition separation time extraction method.

FIG. 13 is a diagram showing a conditional branch other than time and a method of generating a processing program.

FIG. 14 is a diagram illustrating a method of generating a processing program for a conditional branch that does not include a time condition.

FIG. 15 is a diagram showing a method of generating an auxiliary calculation program.

FIG. 16 is an example of input information defining a NaCl melting simulation.

FIG. 17 is a conceptual diagram of a spatial region where a NaCl melting simulation is performed.

FIG. 18 is an example of spatial region shape data of a NaCl melting simulation.

FIG. 19 is an example of particle attribute data of a NaCl melting simulation.

FIG. 20 is an example of control condition data for a NaCl melting simulation.

FIG. 21 is an example of equation-of-motion data for a NaCl melting simulation.

FIG. 22 is a diagram showing an example of a domain internal representation.

FIG. 23 is a diagram showing an example of a variable internal expression.

FIG. 24 is a diagram showing an example of a condition-event table.

FIG. 25 is a diagram showing an example of a mathematical expression internal representation of auxiliary processing content.

FIG. 26 is a diagram showing an example of an internal representation of a differential equation in a tree diagram format.

FIG. 27 is a diagram showing an example of an internal representation of a difference equation in a tree diagram format.

FIG. 28 is a diagram showing an example of a recurrence formula internal representation in a tree diagram format.

FIG. 29 is a diagram showing a method of differential decomposition processing in an internal representation of mathematical expressions in a tree diagram format.

FIG. 30 is a diagram showing a migration processing method in a mathematical expression internal representation in a tree diagram format.

FIG. 31 is a diagram showing an example of a dimension declaration part in a header program.

FIG. 32 is a diagram showing an example of a common variable declaration part in a header program.

FIG. 33 is a diagram showing an example of an initial value data file.

FIG. 34 is a diagram showing an example of an initial value reading program.

FIG. 35 is a diagram showing an example of a screen for interactively inputting simulation information.

FIG. 36 is a diagram showing an example of selection of exclusive selection items in the interactive input method.

FIG. 37 is an example of control condition data in which environment variables are changed in a complicated manner.

[Fig. 38] Fig. 38 is an example of a change diagram with respect to time of an environment variable that requires complicated change.

FIG. 39 is a diagram showing a state in which time is divided into a plurality of stages for each division of changes in environment variables.

FIG. 40 is a diagram showing an outline of an interactive visual control condition definition specifying method.

FIG. 41 is a diagram showing the display contents of a window displayed on a device and a device used in the interactive visual control condition definition specifying method.

FIG. 42 is a diagram showing a flow of control condition change diagram creation processing.

FIG. 43 is a diagram showing a state of a window in an initial stage of creating a control condition change diagram.

[Fig. 44] Fig. 44 is a diagram illustrating a state of a window when a connection point is being changed in the middle of creating a control condition change diagram.

FIG. 45 is a diagram showing a section list representing a line and a connection point list representing a bending point of the line in the control variable change diagram.

FIG. 46 is a diagram showing a flow of processing for generating a new connection point in the change diagram creation processing for control variables.

FIG. 47 is a diagram showing a flow of processing for updating the position of an existing connection point in the change diagram creation processing for control variables.

FIG. 48 is a diagram showing a state in which the mouse pointer is positioned in an area having different processing contents in the existing connection point position correction processing included in the control variable change diagram creation processing.

FIG. 49 is a diagram showing an interval function internal table required to perform a function reading process from the change diagram.

FIG. 50 is a flowchart of a function reading process in the interactive visual control condition definition specifying method.

FIG. 51 is a flowchart of control condition generation processing in the interactive visual control condition definition specifying method.

FIG. 52 is a diagram illustrating a particle arrangement setting method using a graphic terminal.

FIG. 53 is a configuration diagram of a computer system that implements the present invention.

[Explanation of symbols]

1 ... Particle simulation information, 2 ... Program automatic generation processing, 3 ... Particle type equation translation difference processing, 4 ... Various internal expressions, 5 ... Program generation processing, 6 ... Calculation program, 7 ... Simulation input data, 8 ... Calculation device ,
9 ... Simulation result, 11 ... Spatial region shape definition information, 12 ... Particle attribute definition information, 13 ... Control condition definition information, 14 ... Equation definition information, 31 ... Spatial region shape translation process, 32 ... Particle attribute translation process, 33 ... Control condition translation processing, 34 ... Equation translation conditions, 41 ... Domain internal representation, 42
... variable internal expression, 43 ... condition-event table, 44
... internal expression of mathematical formula, 701 ... header program generation processing,
702 ... Data file program generation processing, 703 ...
Process control program generation process, 704 ... Time evolution program generation process, 705 ... Auxiliary calculation program generation process,
706 ... Header program, 707 ... Data reading program, 708 ... Processing control program, 709 ... Time evolution program, 710 ... Auxiliary calculation program

Claims (19)

[Claims] 1. When a particle simulation program is generated by using a computer having a memory and connected to an input / output device, (1) a plurality of particles in a spatial region that exhibit physical phenomena from the input / output device. Particle simulation information for analysis as the motion of the particle is input and stored in the memory, and (2) information describing the specifications of the particle simulation program from the particle simulation information stored in the memory. (3) A particle simulation program generation method, comprising: (3) generating the particle simulation program and input data necessary for the simulation based on the information describing the specifications. 2. The particle simulation information input in step (1) according to claim 1, is a description of attributes of a particle group to be simulated, a description of a spatial region shape that causes a physical phenomenon. A method for generating a particle simulation program, comprising: description of control conditions of a simulation environment and description of a motion equation that governs spatiotemporal behavior of particles. 3. The step (2) according to claim 1, wherein the description of the shape of the spatial region in which the phenomenon is generated, which is included in the particle simulation information, is decoded, and the dimension of the space, the shape of the region and the boundary condition are determined. A method for generating a particle simulation program, characterized by having a process for generating a domain internal representation including. 4. The step (2) according to claim 1, wherein the attribute description of the particle group to be simulated, which is included in the particle simulation information, is decoded, and the particle type, the number of particles, and various types are analyzed. A particle simulation program generation method comprising: a process for generating a variable internal expression in which initialization information is associated with a numerical value. 5. The step (2) according to claim 1, wherein the boundary condition and the corresponding process and the simulation condition for each time are included from the description of the control condition of the simulation environment included in the particle simulation information. A method for generating a particle simulation program, which comprises a process of extracting a change and a process corresponding thereto, generating a correspondence table of an event condition-event process, and generating an auxiliary process internal expression describing the extracted process content. .. 6. The step (2) according to claim 1 includes a recurrence formula in a tree diagram form by deciphering the description of the motion equation of the particle contained in the particle simulation information to differentiate the equation. A method for generating a particle simulation program, characterized by having a process of generating an internal expression of a mathematical formula. 7. The step (2) according to claim 1, wherein (1) the description of the shape of the spatial region in which the phenomenon is generated, which is included in the particle simulation information, is decoded, and the dimension of the space, the shape of the region, and (2) Decoding the attribute description of the particle group to be simulated included in the particle simulation information, which is included in the particle simulation information, to generate the particle type, the number of particles, and various types of processing. A process of generating a variable internal expression in which initial setting information is associated with a numerical value, (3) Boundary condition and corresponding process, and every time, from the description of the control condition of the simulation environment included in the particle simulation information. Change the simulation conditions and extract the corresponding processing, and
A process of generating a correspondence table of event processing and generating an auxiliary processing internal expression describing the extracted processing content, and (4) decoding the description of the particle motion equation contained in the particle simulation information. A method for generating a particle simulation program, which comprises a process of differentiating an equation and generating a mathematical expression internal expression including a recurrence expression in a tree diagram form. 8. The information describing the specifications generated in step (2) according to claim 1, is a domain internal representation including a dimension of space, a shape of a region and boundary conditions, a particle type, a number of particles and various types. A method for generating a particle simulation program, comprising: a variable internal expression in which initial setting information is associated with a numerical value, an event condition-event processing correspondence table corresponding to a control condition, and a mathematical expression internal expression defining a particle motion equation. .. 9. The step (3) according to claim 1, wherein the domain internal representation including the dimension of the space, the shape of the region, and the boundary condition included in the information describing the specifications, the particle type, the number of particles, and A method for generating a particle simulation program, comprising a process of generating a header program including declaration statements of various variables including an array from an internal representation of variables in which various initial setting information is associated with numerical values. 10. The step (3) according to claim 1, wherein the simulation is carried out from a variable internal expression in which the particle type, the number of particles, and various initial setting information included in the information describing the specifications are associated with numerical values. For generating the input data including various initial values of particle attributes necessary for the above, and a program for reading the data, and storing the data in a file. Method. 11. The step (3) according to claim 1 controls a simulation processing procedure from an event condition-event processing correspondence table corresponding to a control condition included in the information describing the specifications. A particle simulation program generation method comprising a process of generating a program. 12. The step (3) according to claim 1, wherein the recurrence formula corresponding to the equation of motion is numerically integrated from an internal expression of a mathematical formula that defines the equation of motion of the particles, which is included in the information describing the specifications. A method for generating a particle simulation program, the method comprising: 13. The step (3) according to claim 1 calculates various physical quantities required for the equation of motion from an internal expression of a mathematical equation that defines the equation of motion of particles, which is included in the information describing the specifications. A particle simulation program generation method comprising a process of generating an auxiliary calculation program. 14. The step (3) according to claim 1 includes: (1) a domain internal representation including a dimension of a space, a shape of a region, and a boundary condition, which is included in the information describing the specification;
A process of generating a header program consisting of declaration statements of various variables including arrays from the variable internal representation in which the particle type, the number of particles, and various types of initial setting information are associated with numerical values, (2) Included in the information describing the specifications The above-mentioned input data including various initial values of particle attributes necessary for simulation are read from the variable internal expression in which the particle type, the number of particles and various initial setting information are associated with numerical values. A process of generating a program and storing the data in a file. (3) A simulation process procedure from a correspondence table of event conditions-event processes corresponding to control conditions included in the information describing the specifications. (4) From the internal expression of a mathematical expression that defines the equation of motion of particles, which is included in the information describing the specifications, to the equation of motion A process of generating a program for numerically integrating the corresponding recurrence formula, and (5) various physical quantities required for the equation of motion from the mathematical expression internal expression that defines the equation of motion of particles included in the information describing the specifications. A method for generating a particle simulation program, comprising: a process for generating an auxiliary calculation program for calculating 15. The particle simulation program generated in step (3) according to claim 1, wherein the particle simulation program is a header program including declaration statements of various variables including an array, and various initials of particle attributes necessary for simulation. A program for reading the input data containing values, a program for controlling the simulation processing procedure, a program for numerically integrating the recurrence formula corresponding to the equation of motion of particles, and various physical quantities required for the equation of motion. A particle simulation program generation method comprising an auxiliary calculation program for calculation. 16. The step (1) according to claim 1, wherein when specifying various setting items included in the particle simulation information, a list of previous setting items is displayed on a screen of the input / output device, A method for generating a particle simulation program, characterized in that the item is selected by an instruction device attached to the input / output device. 17. The particle simulation program generation method according to claim 16, wherein the other items having an exclusive relationship with the selected item are displayed by changing the display method. 18. The step (1) according to claim 1, wherein when inputting a control condition included in the particle simulation information, data corresponding to a predetermined physical quantity is input from the input / output device. And displaying a graph showing the change in the control condition on the screen of the input / output device, reading the change in the physical quantity from the change in the displayed graph, and generating a description of the control condition for the physical quantity, The method of generating a particle simulation program according to claim 1, wherein the above description is sorted at each time, and the sorted control conditions are output to the memory as the particle simulation information. 19. The step (1) according to claim 1, wherein when inputting an initial arrangement of each particle included in the particle simulation information, a coordinate value of the initial arrangement is input from the input / output device. A mark indicating the presence of particles at a position corresponding to the coordinate value is displayed on the screen of the input / output device,
A method for generating a particle simulation program, which reads the coordinate values, generates a description of the initial arrangement of each particle, and outputs the described initial arrangement as the particle simulation information to the memory.