CN111274667A - Cross-scale material calculation software integrated calculation system and method - Google Patents
Cross-scale material calculation software integrated calculation system and method Download PDFInfo
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Abstract
The invention discloses a cross-scale material calculation software integrated computing system and a method, belonging to the technical field of material calculation, wherein the system comprises a computing software library, an information receiving module, a controller, a computing database and an output module, wherein the computing software library is used for storing computing software; the information receiving module is used for receiving and receiving input information, and the input information comprises calculation software, a calculation function and calculation parameters; the controller selects and calls corresponding calculation software and calculation functions from a calculation software library based on the input information received by the information receiving module, executes calculation tasks and acquires a calculation state in real time; the calculation database is used for storing calculation data in the calculation process; the output module is used for outputting the calculation result. According to the invention, various material calculation software is integrated, so that high-efficiency management software can be performed, the material research and development efficiency is improved, and the computational software difficulty is reduced.
Description
Technical Field
The invention relates to the technical field of material calculation, in particular to a cross-scale material calculation software integrated calculation system and a method.
Background
With the continuous progress of the modern computer technology, the functions of various material calculation simulation software are more and more, the larger the number of calculation tasks is, the larger the calculation data amount generated in real time is. How to efficiently process, extract and analyze data and calculate data interaction between software influences the research and development cycle of new materials.
In the process of developing a new material, a series of cross-scale calculation simulation needs to be carried out according to requirements. For example, based on first-principles calculations, molecular dynamics simulations, thermodynamic calculations, phase-field simulations, finite element simulations, etc.
In various kinds of calculation simulation, different operation systems are adopted, data extraction or data interaction of various kinds of existing calculation software is basically achieved through self-written scripts or manual extraction, data interaction among the software is avoided, the efficiency of data extraction is low, errors are prone to occurring due to the fact that the calculated data size is huge, the extracted data can only be used for one or some kinds of software, data interaction among the calculation software cannot be conducted, and therefore the data cannot be fully utilized.
Disclosure of Invention
The present invention is directed to a cross-scale material calculation software integrated computing system and method, so as to solve the problems in the background art.
In order to achieve the purpose, the invention provides the following technical scheme:
in one aspect, a cross-scale material computation software integrated computation method is provided, the method comprising:
s1: receiving input information, wherein the input information comprises calculation software, a calculation function and calculation parameters;
s2: selecting and calling corresponding calculation software and calculation functions based on the input information, automatically setting parameters and controlling software calculation;
s3: calculating by the calculation software to obtain a calculation state in real time;
s4: and (5) after the calculation is finished, outputting a calculation result.
Preferably, after the step S1 receives the input information, it is determined whether the received input information conforms to the logic, if not, the step S1 is executed, and if so, the next step S3 is executed.
Preferably, the logic includes a format of the input information and a sequence of computing functions.
Preferably, after step S3, the method further includes:
s3-1: stopping the calculation, and judging whether the calculation is finished or not by the system; if yes, go to step S4; otherwise, executing step S3;
in another aspect, there is also provided a cross-scale material computation software integrated computing system, the system comprising:
a computing software library to store computing software;
the information receiving module is used for receiving and receiving input information, and the input information comprises calculation software, a calculation function and calculation parameters;
the controller selects and calls corresponding calculation software and calculation functions from the calculation software library based on the input information received by the information receiving module, executes calculation tasks and acquires a calculation state in real time;
the calculation database is used for storing calculation data in a calculation process;
and the output module is used for outputting the calculation result.
Preferably, the information receiving module further includes:
and the logic judgment unit is used for judging whether the received input information conforms to the logic, and the logic comprises the format of the input information and the front-back sequence of the calculation function.
Preferably, the system further comprises a manager, the manager is used for managing calculation, and the manager at least comprises calculation items and calculation database information, wherein the calculation items comprise item profiles, calculation processes, calculation jobs, calculation data and item management information; the calculation operation comprises calculation software and calculation input information; the calculation database information comprises data information of function calculation of the calculation software and calculation data in the calculation process, and the information is submitted to the controller.
Preferably, the controller includes: a computation software scheduler and a computation data scheduler;
the controller receives the manager information, controls the calculation software scheduler and the calculation data scheduler, and acquires a calculation software state and a calculation data state from the calculation software scheduler and the calculation data scheduler; and transmitting the calculation item information acquired from the manager to a calculation software scheduler and a calculation data scheduler in sequence based on the calculation software state and the calculation data state, and executing calculation tasks.
Preferably, the computational software comprises material computation software on a scale from microscopic to mesoscopic to macroscopic.
Preferably, the calculation software includes first principle calculation software, thermodynamic calculation software, kinetic calculation software, phase field simulation calculation software, and finite element calculation software.
Compared with the prior art, the invention has the beneficial effects that:
according to the invention, various material calculation software is integrated, so that high-efficiency management software can be performed, the material research and development efficiency is improved, and the computational software difficulty is reduced.
Drawings
FIG. 1 is a flow chart of a cross-scale material calculation software integrated calculation method of the present invention.
Detailed Description
In order to enhance the understanding of the present invention, the present invention will be further described with reference to the following examples, which are only for the purpose of illustrating the present invention and are not to be construed as limiting the scope of the present invention.
The embodiment of the invention provides a cross-scale material calculation software integrated calculation system and a method.
In a first aspect, as shown in fig. 1, an embodiment of the present invention provides a cross-scale material calculation software integrated calculation method, where the method includes:
s1: receiving input information, wherein the input information comprises calculation software, a calculation function and calculation parameters;
s2: selecting and calling corresponding calculation software and calculation functions based on the input information, automatically setting parameters and controlling software calculation;
s3: calculating by the calculation software to obtain a calculation state in real time;
s4: and (5) after the calculation is finished, outputting a calculation result.
According to the invention, various material calculation software are integrated, so that high-efficiency management software can be carried out, the material research and development efficiency is improved, and the manual difficulty of the calculation software is reduced
In one embodiment, after the step S1 receives the input information, it is determined whether the received input information is logical, if not, the step S1 is executed, if yes, the next step S3 is executed.
In one embodiment, the logic includes a format of the input information and a front-to-back order of computation functions.
In an embodiment, after the step S3, the method further includes:
s3-1: stopping the calculation, and judging whether the calculation is finished or not by the system; if yes, go to step S4; otherwise, executing step S3
Specifically, the calculation is stopped, the system determines whether the calculation is successfully completed, if not, step S3 is executed, and if the calculation is completed, the output information of the calculation software is extracted, and the data is further displayed according to the set rule, and the input and output data is displayed in the form of a table, a graph, and the like, and the result is output.
In another aspect, there is also provided a cross-scale material computation software integrated computing system, the system comprising:
a computing software library to store computing software;
the information receiving module is used for receiving and receiving input information, and the input information comprises calculation software, a calculation function and calculation parameters;
the controller selects and calls corresponding calculation software and calculation functions from the calculation software library based on the input information received by the information receiving module, executes calculation tasks and acquires a calculation state in real time;
the calculation database is used for storing calculation data in a calculation process;
and the output module is used for outputting the calculation result.
Preferably, the information receiving module further includes:
and the logic judgment unit is used for judging whether the received input information conforms to the logic, and the logic comprises the format of the input information and the front-back sequence of the calculation function.
In one embodiment, the system further comprises a manager, wherein the manager is used for managing calculation and at least comprises calculation items and calculation database information, and the calculation items comprise item profiles, calculation processes, calculation jobs, calculation data and item management information; the calculation operation comprises calculation software and calculation input information; the calculation database information comprises data information of function calculation of the calculation software and calculation data in the calculation process, and the information is submitted to the controller.
In one embodiment, the controller comprises: a computation software scheduler and a computation data scheduler;
the controller receives the manager information and controls the calculation software scheduler and the calculation data scheduler,
acquiring a calculation software state and a calculation data state from a calculation software scheduler and a calculation data scheduler; and transmitting the calculation item information acquired from the manager to a calculation software scheduler and a calculation data scheduler in sequence based on the calculation software state and the calculation data state, and executing calculation tasks.
In one embodiment, the computational software includes material computation software on a scale from microscopic to mesoscopic to macroscopic.
In one embodiment, the computing software includes first principles computing software, thermodynamic computing software, kinetic computing software, phase field simulation computing software, and finite element computing software.
The foregoing shows and describes the general principles, essential features, and advantages of the invention. It will be understood by those skilled in the art that the present invention is not limited to the embodiments described above, which are merely illustrative of the principles of the invention, but that various changes and modifications may be made without departing from the spirit and scope of the invention, which fall within the scope of the invention as claimed. The scope of the invention is defined by the appended claims and equivalents thereof.
Claims (10)
1. A cross-scale material computation software integration computation method, the method comprising:
s1: receiving input information, wherein the input information comprises calculation software, a calculation function and calculation parameters;
s2: selecting and calling corresponding calculation software and calculation functions based on the input information, automatically setting parameters and controlling software calculation;
s3: calculating by the calculation software to obtain a calculation state in real time;
s4: and (5) after the calculation is finished, outputting a calculation result.
2. The integrated computing method for cross-scale material computing software of claim 1, wherein after receiving the input information in step S1, determining whether the received input information meets logic, if not, executing step S1, if yes, executing next step S3.
3. The integrated computing method for cross-scale material computing software of claim 2, wherein the logic comprises a format of input information and a front-to-back order of computing functions.
4. The integrated computing method for cross-scale material computing software according to claim 1, wherein the step S3 is followed by further comprising:
s3-1: stopping the calculation, and judging whether the calculation is finished or not by the system; if yes, go to step S4; otherwise, step S3 is executed.
5. A cross-scale material computation software integrated computing system, the system comprising:
a computing software library to store computing software;
the information receiving module is used for receiving and receiving input information, and the input information comprises calculation software, a calculation function and calculation parameters;
the controller selects and calls corresponding calculation software and calculation functions from the calculation software library based on the input information received by the information receiving module, executes calculation tasks and acquires a calculation state in real time;
the calculation database is used for storing calculation data in a calculation process;
and the output module is used for outputting the calculation result.
6. The cross-scale material computation software integrated computing system of claim 5, wherein the information acceptance module further comprises:
and the logic judgment unit is used for judging whether the received input information conforms to the logic, and the logic comprises the format of the input information and the front-back sequence of the calculation function.
7. The integrated computing system for cross-scale material computation software of claim 5, wherein the system further comprises a manager to manage computations, including at least computation projects, computation database information, the computation projects including project profiles, computation processes, computation jobs, computation data, project management information; the calculation operation comprises calculation software and calculation input information; the calculation database information comprises data information of function calculation of the calculation software and calculation data in the calculation process, and the information is submitted to the controller.
8. The cross-scale material computation software integrated computing system of claim 5, wherein the controller comprises: a computation software scheduler and a computation data scheduler;
the controller receives the manager information, controls the calculation software scheduler and the calculation data scheduler, and acquires a calculation software state and a calculation data state from the calculation software scheduler and the calculation data scheduler; and transmitting the calculation item information acquired from the manager to a calculation software scheduler and a calculation data scheduler in sequence based on the calculation software state and the calculation data state, and executing calculation tasks.
9. The integrated computing system for cross-scale material computation software of claim 5, wherein the computation software comprises material computation software on a scale from microscopic to mesoscopic to macroscopic.
10. The integrated computing system for cross-scale material computing software of claim 9, wherein the computing software comprises first principles computing software, thermodynamic computing software, kinetic computing software, phase field simulation computing software, finite element computing software.
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