Cross-linked structure construction method and device based on cloud computing

Abstract

The invention discloses a cross-linked structure construction method and device based on cloud computing, and the method comprises the steps: generating a plurality of disordered structure systems in response to an input to-be-cross-linked monomer structure and a formula proportion, and carrying out the force field distribution and relaxation of each disordered structure system based on molecular dynamics, so as to obtain a mixed to-be-cross-linked system; creating a plurality of cross-linking tasks based on the mixed to-be-cross-linked system and input cross-linking parameters; wherein each to-be-crosslinked monomer structure correspondingly generates a crosslinking task; respectively sending each crosslinking task to a target computing node of a target platform in the cloud computing cluster according to computing resources required by the crosslinking tasks and the current load condition of the cloud computing cluster; and summarizing the calculated cross-linking construction results in the target calculation node, and taking all the cross-linking construction results reaching a preset cross-linking rate as final construction results. The problems that during molecular structure simulation design, high-flux crosslinking cannot be met, and the efficiency of the crosslinking process is low are solved.

Description

Technical Field

[0001] The present invention relates to the field of artificial intelligence and materials technology, and in particular to a method and device for constructing a cross-linked structure based on cloud computing. Background Art

[0002] As an important simulation method, all-atom molecular dynamics (MD) simulation has shown great potential in studying the relationship between the structure and function of cross-linked polymers. By simulating the movement and interaction at the molecular level, MD simulation can provide an in-depth understanding of the structure and properties of cross-linked polymers. This method can not only assist in understanding the microstructure of cross-linked polymers, but also predict their macroscopic properties, such as mechanical properties, thermal properties, etc. Therefore, MD simulation is widely used in the field of materials science, especially in the design and optimization of new cross-linked polymer materials.

[0003] At present, the development of most methods is mainly focused on solving the cross-linking structure construction of a single structural system, that is, a process can only construct an all-atom cross-linking system, and only a single cross-linking system can be simulated by MD to study the relationship between its structure and performance. However, when designing molecular formulas, there may be hundreds or even thousands of different combinations. Taking the design of epoxy resin formula as an example, the basic composition of the monomers may be similar, but different grafted functional groups will lead to differences in the properties of the final cross-linked structure. Therefore, when designing molecular formulas, in order to obtain the ideal properties of the final material, these formulas need to be cross-linked. This means that hundreds of formulas need to be cross-linked modeled and then analyzed using methods such as molecular dynamics (MD) to understand the microstructure and corresponding properties, help optimize material design, and thus achieve the desired performance goals.

[0004] In view of this, a cloud computing-based cross-linking structure construction method and device are provided to solve the problems in the prior art that, when molecular structure simulation design is limited to a single structure simulation, high-throughput cross-linking cannot be achieved, and the efficiency of the cross-linking process is low. Summary of the invention

[0005] To this end, the embodiments of the present invention provide a cloud computing-based cross-linking structure construction method and device, in order to solve the problems in the prior art of molecular structure simulation design, which are limited to a single structure simulation and lead to the inability to meet high-throughput cross-linking and low efficiency of the cross-linking process; thereby meeting the requirements of efficient cross-linking and high-throughput cross-linking in molecular structure simulation design, and improving the accuracy of molecular structure simulation.

[0006] In order to achieve the above purpose, the embodiment of the present invention provides the following technical solutions: The present invention provides a method for constructing a cross-linked structure based on cloud computing, the method comprising: Based on the user input system and the input cross-linking parameters, multiple cross-linking tasks are created; wherein each system structure to be cross-linked generates a corresponding cross-linking task; Serializing each of the cross-linking tasks, and transferring each of the serialized cross-linking tasks to the task scheduling platform through asynchronous tasks; According to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each of the cross-linking tasks is sent to the target computing node of the target platform in the cloud computing cluster; The cross-linking construction results calculated in the target computing node are summarized, and all cross-linking construction results that reach a preset cross-linking rate are taken as the final construction results.

[0007] In some embodiments, multiple cross-linking tasks are generated in batches according to the structure and cross-linking reaction parameters provided by the user.

[0008] In some embodiments, according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each cross-linking task is sent to a target computing node of a target platform in the cloud computing cluster, specifically including: Record the parameters, structural force field files and related hardware requirements required for each cross-linking task; The task scheduling platform monitors the load of the cloud computing cluster, and takes the platform with the lowest current load in the cloud computing cluster as the target platform, and takes the computing node with the lowest load in the target platform as the target computing node.

[0009] In some embodiments, the cross-linking construction results calculated in the target computing node are summarized, and then the following steps are further included: The properties of all cross-linking systems contained in the cross-linking construction results are analyzed, and property analysis results are generated.

[0010] In some embodiments, the cross-linking construction results calculated in the target computing node are summarized, and then the following steps are further included: Generate task completion status report; The summarized cross-link construction results and task completion status report are saved to the database.

[0011] In some embodiments, the task completion status report includes at least: task execution time, cross-linking construction results, cross-linking rate and structural properties.

[0012] The present invention also provides a cross-linked structure construction device based on cloud computing, the device method comprising: A cross-linking task generating unit, used to create a plurality of cross-linking tasks based on the mixed system to be cross-linked and the input cross-linking parameters; wherein one cross-linking task is generated corresponding to each monomer structure to be cross-linked; A cross-linking task computing unit, used to send each cross-linking task to a target computing node of a target platform in the cloud computing cluster according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster; The result summarizing unit is used to summarize the cross-linking construction results calculated in the target computing node, and take all the cross-linking construction results that reach a preset cross-linking rate as the final construction result.

[0013] The present invention also provides a computer device, comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor implements the steps of the above method when executing the program.

[0014] The present invention also provides a non-transitory computer-readable storage medium having a computer program stored thereon, and the computer program implements the steps of the above method when executed by a processor.

[0015] The cloud computing-based cross-linking structure construction method and device provided by the present invention generate multiple disordered structure systems in response to the input monomer structures to be cross-linked and the formula ratio, and perform force field distribution and relaxation on each of the disordered structure systems based on molecular dynamics to obtain a mixed system to be cross-linked; create multiple cross-linking tasks based on the mixed system to be cross-linked and the input cross-linking parameters; wherein a cross-linking task is generated for each monomer structure to be cross-linked; according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each of the cross-linking tasks is sent to the target computing node of the target platform in the cloud computing cluster; the cross-linking construction results calculated in the target computing node are summarized, and all cross-linking construction results that reach the preset cross-linking rate are used as the final construction result.

[0016] In this way, the cloud computing-based cross-linking structure construction method and device fully utilize the powerful computing power of the cloud computing cluster to achieve high-efficiency and high-throughput construction of the cross-linking structure. In the molecular structure simulation design, it solves the problem of being unable to meet high-throughput cross-linking due to being limited to a single structure simulation and the low efficiency of the cross-linking process; thereby meeting the requirements of efficient cross-linking and high-throughput cross-linking in the molecular structure simulation design and improving the accuracy of the molecular structure simulation. BRIEF DESCRIPTION OF THE DRAWINGS

[0017] In order to more clearly illustrate the implementation methods of the present invention or the technical solutions in the prior art, the following briefly introduces the drawings required for the implementation methods or the description of the prior art. Obviously, the drawings in the following description are only exemplary, and for ordinary technicians in this field, other implementation drawings can be derived from the provided drawings without creative work.

[0018] The structures, proportions, sizes, etc. illustrated in this specification are only used to match the contents disclosed in the specification so as to facilitate understanding and reading by persons familiar with the technology. They are not used to limit the conditions under which the present invention can be implemented, and therefore have no substantial technical significance. Any structural modification, change in proportion or adjustment of size shall still fall within the scope of the technical contents disclosed in the present invention without affecting the effects and purposes that can be achieved by the present invention.

[0019] Figure 1 This is one of the flow charts of the cross-linking structure construction method based on cloud computing provided by the present invention; Figure 2 This is the second flow chart of the cross-linking structure construction method based on cloud computing provided by the present invention; Figure 3 A flowchart of the workflow that is initialized in the Max Flow user interface; Figure 4 It is a schematic diagram of the structure of monomer molecules participating in the reaction in a specific use scenario of the present invention; wherein, Figure 4 (a) is a schematic diagram of the structure of the epoxy monomer molecule involved in the reaction. Figure 4 (b) is a schematic diagram of the structure of the amino monomer molecule involved in the reaction; Figure 5 It is a flow chart of a cross-linking structure construction method based on cloud computing in a specific use scenario of the present invention; Figure 6 This is a schematic diagram of the effect of batch generating initial structures in a specific usage scenario of the present invention; Figure 7 It is a schematic diagram of the effect of the cross-linking construction result in a specific use scenario of the present invention; wherein, Figure 7 (a) shows all cross-linking tasks. Figure 7 (b) shows the cross-linking model construction process for one of the tasks, achieving the expected cross-linking rate; Figure 7 (c) and (d) in 7 show the time consumed in the whole process and the change of cross-linking rate in each round of iteration, respectively; Figure 8 This is a structural block diagram of a cross-linking structure construction device based on cloud computing provided by the present invention; Fig. 9 This is a structural block diagram of a computer device provided by the present invention. DETAILED DESCRIPTION

[0020] The following is a description of the implementation of the present invention by specific embodiments. People familiar with the art can easily understand other advantages and effects of the present invention from the contents disclosed in this specification. Obviously, the described embodiments are part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0021] Please refer to Figure 1 , Figure 1 This is one of the flow charts of the cross-linking structure construction method based on cloud computing provided by the present invention.

[0022] In a specific embodiment, the cloud computing-based cross-linking structure construction method provided by the present invention comprises the following steps: S110: generating a plurality of disordered structure systems in response to the input monomer structures and formula ratios to be cross-linked, and performing force field distribution and relaxation on each of the disordered structure systems based on molecular dynamics to obtain a mixed system to be cross-linked; S120: creating multiple cross-linking tasks based on the mixed system to be cross-linked and the input cross-linking parameters; wherein one cross-linking task is generated corresponding to each monomer structure to be cross-linked; S130: Serialize each cross-link task, and transfer each cross-link task after serialization to the task scheduling platform through asynchronous tasks. For example, using the Max Flow.cross link function, based on the mixed system generated by the previous component and the parameters input by the user, batch create cross-link tasks, each structure will create a cross-link task, and such cross-link tasks will be transferred to the Max Flow task scheduling platform through asynchronous tasks after serialization; S140: sending each of the cross-linking tasks to a target computing node of a target platform in the cloud computing cluster according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster; S150: Summarize the cross-linking construction results calculated in the target computing node, and take all cross-linking construction results that reach a preset cross-linking rate as the final construction result.

[0023] Further, the cross-linking construction results calculated in the target computing node are summarized, and then the following steps are further included: Analyze the properties of all cross-linking systems contained in the cross-linking construction results and generate property analysis results; Generate a task completion status report, and save the summarized cross-link construction results and the task completion status report to the database.

[0024] The task completion status report at least includes: task execution time, cross-linking construction results and cross-linking rate.

[0025] Specifically, after the cross-linking task is transferred to the Max Flow task scheduling platform, task monitoring and management are carried out. The execution status of each cross-linking task is tracked in a timely manner, task failures or abnormal situations are handled, and the smooth execution of tasks is ensured. By monitoring the execution of tasks, problems can be discovered and adjusted in a timely manner to ensure the smooth progress of the cross-linking system construction process.

[0026] After each task calculation is completed, the completion status will be notified to the task scheduling platform, and the generated task completion status report and calculation result file will be saved in the database. The report includes important information such as task execution time, calculation results, cross-linking rate, etc., which will be used for subsequent data management and analysis. The calculation result file contains the cross-linked structure file, property analysis file and cross-linking result file, which are also saved in the database.

[0027] When all tasks are completed, all tasks are first divided into success and failure according to the completion status. For successful tasks, the results and files recorded in the database are integrated and analyzed, including cross-linking rate, structural characteristics, efficiency statistics, etc. The integrated analysis results can provide a reference for subsequent research; for failed tasks, the error causes are presented, and users can make adjustments based on the error causes and re-perform new cross-linking tasks; these results are directly presented to the front-end user interface, and users can view the property parameters, cross-linking efficiency, structural characteristics and other information of the cross-linking system, and conduct interactive data query and analysis to more intuitively understand the characteristics of the cross-linking system.

[0028] In this embodiment, the method provided by the present invention is based on the Max Flow open source platform, which aims to address the technical problems of low efficiency of cross-linking process in constructing cross-linked structures in current open source and commercial software and the inability to achieve high-throughput cross-linking due to the limitation of a single structure. Figure 2 As shown in the figure, the main implementation process includes: generating cross-link modeling tasks; managing and scheduling all tasks using the Max Flow task scheduling platform; task tracking and result aggregation, thereby making full use of the powerful computing power of the cloud computing cluster to achieve high-efficiency and high-throughput construction of cross-linked structures. Figure 2As shown, the cloud computing cluster may include cloud computers such as Sugon / Parallel or Amazon Cloud. After receiving n tasks, the Max Flow task scheduling platform realizes the transmission of the data to be cross-linked (such as cross-linking parameters, structural force field files and task information) and the result data (such as monitoring simulation data, log information and structure files, etc.) through interaction with the cloud computing cluster; the n tasks received by the Max Flow task scheduling platform are obtained by segmenting after initializing the workflow and creating cross-linking tasks using the Max Flow user interface. The result data generated by the Max Flow task scheduling platform is uploaded and stored in the database for subsequent data analysis and data call during user interface initialization.

[0029] In step S110, a plurality of disordered structural systems are generated, and force field distribution and relaxation are performed on each of the disordered structural systems based on molecular dynamics to obtain a mixed system to be cross-linked, specifically including: Build workflows in Max Flow’s user interface; In response to the input monomer structure to be cross-linked and the formula ratio, a plurality of disordered structure systems are generated in batches using the system building function pre-stored in the workflow; Using the force field distribution function pre-stored in the workflow, generating a force field parameter file for each disordered structural system; The disordered structure systems are relaxed using the molecular dynamics ensemble components pre-stored in Max Flow to obtain a mixed system to be cross-linked.

[0030] Specifically, in the Max Flow user interface, initialize the workflow for building the cross-linking system (such as Figure 3 As shown in the figure), the user needs to upload the structure required for cross-linking. The Max Flow.build_amorphous function generates multiple disordered structure systems in batches according to the proportion provided by the user, and uses the Max Flow.assignff function to generate the force field parameter file of the corresponding system; the molecular dynamics ensemble components provided by the Max Flow platform can be selectively used for relaxation; the components required to constitute the cross-linking workflow are relatively flexible, and users can insert the required process components in the middle as needed, such as dynamics ensemble components, property analysis components, etc.

[0031] In S140, according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each cross-linking task is sent to the target computing node of the target platform in the cloud computing cluster, specifically including: Record the parameters, structural force field files and related hardware requirements required for each cross-linking task; The task scheduling platform monitors the load of the cloud computing cluster, and takes the platform with the lowest current load in the cloud computing cluster as the target platform, and takes the computing node with the lowest load in the target platform as the target computing node.

[0032] Specifically, all created cross-linking tasks are passed to the Max Flow task scheduling platform. Prior to this, it is necessary to record the parameters, structural force field files, and related hardware requirements information required for each cross-linking task, such as the type of task (CPU or GPU), the number of cores required, etc. After the task is passed in, the task scheduling platform will monitor the load of computing resources and selectively submit cross-linking tasks to computing nodes of platforms with lower loads to improve overall efficiency. At the same time, the task scheduling strategy is optimized so that cross-linking tasks can be assigned to computing nodes for calculation as quickly as possible. Here, the task scheduling platform will dynamically adjust the allocation of tasks based on factors such as task priority and resource requirements. This ensures that tasks can be processed in the shortest time and improves overall computing efficiency.

[0033] In the above specific embodiment, the cloud computing-based cross-linking structure construction method provided by the present invention generates multiple disordered structure systems in response to the input monomer structure to be cross-linked and the formula ratio, and performs force field distribution and relaxation on each of the disordered structure systems based on molecular dynamics to obtain a mixed system to be cross-linked; based on the mixed system to be cross-linked and the input cross-linking parameters, multiple cross-linking tasks are created; wherein, a cross-linking task is generated for each monomer structure to be cross-linked; according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each of the cross-linking tasks is sent to the target computing node of the target platform in the cloud computing cluster; the cross-linking construction results calculated in the target computing node are summarized, and all cross-linking construction results that reach the preset cross-linking rate are used as the final construction result.

[0034] In this way, the cloud computing-based cross-linking structure construction method and device fully utilize the powerful computing power of the cloud computing cluster to achieve high-efficiency and high-throughput construction of the cross-linking structure. In the molecular structure simulation design, it solves the problem of being unable to meet high-throughput cross-linking due to being limited to a single structure simulation and the low efficiency of the cross-linking process; thereby meeting the requirements of efficient cross-linking and high-throughput cross-linking in the molecular structure simulation design and improving the accuracy of the molecular structure simulation.

[0035] For ease of understanding, the implementation process and technical effects of the method provided by the present invention are briefly described below using a specific usage scenario as an example.

[0036] As Figure 4 As shown in the construction of the all-atom epoxy-amino resin system as an example, Figure 5The figure shows a complete process of using molecular dynamics to study the properties of a cross-linked system after cross-linking on the MaxFlow platform. Figure 5 As shown, in this specific usage scenario, the method provided by the present invention includes the following steps: S1: Upload the monomer structure; the user first uploads the designed epoxy and amino monomer molecules to the Max Flow platform. Figure 4 (a) is a schematic diagram of the structure of the epoxy monomer molecule involved in the reaction. Figure 4 (b) is a schematic diagram of the structure of the amino monomer molecules involved in the reaction.

[0037] S2: Batch generate initial structures: Use the random structure components of the Max Flow platform to batch generate initial structures according to the formula ratio input by the user (for example, a:b=200:100), such as Figure 6 As shown; in this embodiment, 11 initial structures are generated, each structure containing a mixture system of epoxy and amino monomers in proportion.

[0038] S3: Use molecular simulation components to mix and relax molecules; fully mix and relax the generated initial structure to ensure the rationality and stability of the initial structure.

[0039] S4: Divide the mixed structure by using the cross-linking component; divide all structures into multiple cross-linking tasks, and send these tasks to the computing cluster for calculation; in this embodiment, divide all structures into a single cross-linking task to ensure the efficiency of parallel computing.

[0040] S5: Processing of cross-linking construction results; after the calculation is completed, the cross-linking construction results are summarized; Figure 7 (a) shows all cross-linking tasks. Figure 7 (b) shows the cross-linking model construction process for one of the tasks, achieving the expected cross-linking rate; Figure 7 (c) and (d) in 7 show the time consumed in the whole process and the change of cross-linking rate in each round of iteration, respectively.

[0041] S6: Property analysis: After the cross-linking construction is completed, the molecular dynamics relaxation and other property analysis components provided by the subsequent Max Flow platform are used to obtain the properties of the entire system after cross-linking.

[0042] Through the above method, the task of constructing all-atom cross-linked structures in a multi-system with high efficiency and high throughput can be achieved. This method makes full use of computing resources and realizes the simultaneous processing of multiple cross-linking tasks through parallel computing, thereby accelerating the construction process of the cross-linked structure. The detailed steps and results of this embodiment demonstrate the feasibility and effectiveness of this method.

[0043] Specifically, the scheme uses asynchronous computing to divide multiple structures into different cross-linking tasks as needed and send them to the cluster for calculation. Each cross-linking task can be calculated independently, and the results are returned to the local after completion. With sufficient hardware resources, it can be achieved that no matter how many structures are input for cross-linking, the time spent on building multiple systems is the same as the time spent on building one system. This optimization scheme achieves the goal of efficiently building an all-atom cross-linking system, greatly improving the speed and efficiency of cross-linking system research.

[0044] Based on the above specific usage scenarios, the advantages and effects that can be achieved by the invention include: Automated process: Using the Max Flow platform, a fully automated process is achieved from uploading the monomer structure to completing the cross-linking task. After setting up the workflow, the user only needs to provide the initial structure and set the component parameters, and the entire cross-linking system construction process will be carried out automatically.

[0045] High efficiency and high throughput: Through parallel computing and task allocation optimization, multiple cross-linking tasks can be processed simultaneously, achieving high-efficiency and high-throughput cross-linking system construction, which greatly speeds up the research speed of the cross-linking system.

[0046] Flexibility: The components in the solution are flexible to build, and users can insert different process components into the process as needed, such as dynamics ensemble components, property analysis components, etc., to meet specific research needs.

[0047] Task scheduling and management: Through the Max Flow task scheduling platform, effective scheduling and management of cross-linking tasks are achieved to ensure the smooth execution of tasks; at the same time, the execution status and abnormal situations of tasks are monitored and handled in a timely manner to ensure the smooth progress of tasks.

[0048] Data management and analysis: The calculation results and status reports are directly saved in the database, realizing effective data management. Through integrated analysis, important property parameters of the cross-linking system can be obtained, providing reference for subsequent research; at the same time, for failed tasks, the cause of the error and repair suggestions are provided, improving the accuracy and reliability of cross-linking modeling.

[0049] User-friendly front-end interface: Through the front-end user interface, users can intuitively view the characteristic parameters, efficiency statistics, structural characteristics and other information of the cross-linking system, and conduct interactive data query and analysis to better understand the characteristics and behavior of the cross-linking system.

[0050] Save time and cost: Compared with the traditional single structure construction method, this scheme can greatly reduce the time and cost of building cross-linked structures, thereby saving time and economic investment in research and development; similarly, this scheme can quickly obtain a large amount of cross-linking system data, which helps to more deeply understand the relationship between the structure and performance of cross-linked polymers and promote research progress in related fields.

[0051] In short, this invention not only has significant technical advantages, but also can bring positive impacts in many aspects such as society and economy, and promote the development of research and application of cross-linked polymers.

[0052] In addition to the above method, the present invention also provides a cross-linking structure construction device based on cloud computing, such as Figure 8 As shown, the device method comprises: The cross-linking task generating unit 810 is used to generate a plurality of disordered structure systems in response to the input monomer structure to be cross-linked and the formula ratio, and to perform force field distribution and relaxation on each of the disordered structure systems based on molecular dynamics to obtain a mixed system to be cross-linked; the cross-linking task generating unit 810 is also used to create a plurality of cross-linking tasks based on the mixed system to be cross-linked and the input cross-linking parameters; wherein one cross-linking task is generated for each monomer structure to be cross-linked; The cross-linking task computing unit 820 is used to send each cross-linking task to a target computing node of a target platform in the cloud computing cluster according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster; The result summarizing unit 830 is used to summarize the cross-linking construction results calculated in the target computing node, and take all the cross-linking construction results that reach a preset cross-linking rate as the final construction result.

[0053] In some embodiments, multiple cross-linking tasks are generated in batches according to the structure and cross-linking reaction parameters provided by the user.

[0054] In some embodiments, according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each of the cross-linking tasks is sent to a target computing node of a target platform in the cloud computing cluster, and the method also includes: Each of the cross-linking tasks is serialized, and each of the serialized cross-linking tasks is transmitted to the task scheduling platform of Max Flow through an asynchronous task.

[0055] In some embodiments, according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each cross-linking task is sent to a target computing node of a target platform in the cloud computing cluster, specifically including: Record the parameters, structural force field files and related hardware requirements required for each cross-linking task; The task scheduling platform monitors the load of the cloud computing cluster, and takes the platform with the lowest current load in the cloud computing cluster as the target platform, and takes the computing node with the lowest load in the target platform as the target computing node.

[0056] In some embodiments, the cross-linking construction results calculated in the target computing node are summarized, and then the following steps are further included: The properties of all cross-linking systems contained in the cross-linking construction results are analyzed, and property analysis results are generated.

[0057] In some embodiments, the cross-linking construction results calculated in the target computing node are summarized, and then the following steps are further included: Generate task completion status report; The summarized cross-link construction results and task completion status report are saved to the database.

[0058] In some embodiments, the task completion status report includes at least: task execution time, cross-linking construction results and cross-linking rate.

[0059] In the above specific embodiment, the cloud computing-based cross-linking structure construction device provided by the present invention generates multiple disordered structure systems in response to the input monomer structure to be cross-linked and the formula ratio, and performs force field distribution and relaxation on each of the disordered structure systems based on molecular dynamics to obtain a mixed system to be cross-linked; based on the mixed system to be cross-linked and the input cross-linking parameters, multiple cross-linking tasks are created; wherein, one cross-linking task is generated for each monomer structure to be cross-linked; according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each of the cross-linking tasks is sent to the target computing node of the target platform in the cloud computing cluster; the cross-linking construction results calculated in the target computing node are summarized, and all cross-linking construction results that reach the preset cross-linking rate are used as the final construction result.

[0060] In this way, the cloud computing-based cross-linking structure construction device makes full use of the powerful computing power of the cloud computing cluster to achieve high-efficiency and high-throughput construction of the cross-linked structure. When designing molecular structure simulation, it solves the problem of being unable to meet high-throughput cross-linking due to being limited to a single structure simulation and the low efficiency of the cross-linking process; thereby meeting the requirements of efficient cross-linking and high-throughput cross-linking in the molecular structure simulation design and improving the accuracy of the molecular structure simulation.

[0061] In one embodiment, a computer device is provided. The computer device may be a server, and its internal structure diagram may be as follows: Fig. 9As shown. The computer device includes a processor, a memory and a network interface connected via a system bus. Among them, the processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores an operating system, a computer program and a model prediction. The internal memory provides an environment for the operation of the operating system and the computer program in the non-volatile storage medium. The model prediction of the computer device is used to store static information and dynamic information data. The network interface of the computer device is used to communicate with an external terminal via a network connection. When the computer program is executed by the processor, the steps in the above method embodiment are implemented.

[0062] Those skilled in the art will understand that Fig. 9 The structure shown in the figure is only a block diagram of a part of the structure related to the scheme of the present invention, and does not constitute a limitation on the computer device to which the scheme of the present invention is applied. The specific computer device may include more or fewer components than those shown in the figure, or combine certain components, or have a different arrangement of components.

[0063] Corresponding to the above embodiment, the embodiment of the present invention further provides a computer storage medium, which contains one or more program instructions, wherein the one or more program instructions are used to execute the above method.

[0064] The present invention also provides a computer program product, which includes a computer program. The computer program can be stored on a non-transitory computer-readable storage medium. When the computer program is executed by a processor, the computer can execute the above method.

[0065] In the embodiment of the present invention, the processor may be an integrated circuit chip having the signal processing capability. The processor may be a general-purpose processor, a digital signal processor (DSP), an application-specific integrated circuit (ASIC), a field programmable gate array (FPGA), or other programmable logic devices, discrete gate or transistor logic devices, or discrete hardware components.

[0066] The methods, steps and logic block diagrams disclosed in the embodiments of the present invention can be implemented or executed. The general processor can be a microprocessor or the processor can also be any conventional processor, etc. The steps of the method disclosed in the embodiments of the present invention can be directly embodied as a hardware decoding processor for execution, or can be executed by a combination of hardware and software modules in the decoding processor. The software module can be located in a mature storage medium in the field such as a random access memory, a flash memory, a read-only memory, a programmable read-only memory or an electrically erasable programmable memory, a register, etc. The processor reads the information in the storage medium and completes the steps of the above method in combination with its hardware.

[0067] The storage medium may be a memory, which may be, for example, a volatile memory or a nonvolatile memory, or may include both volatile and nonvolatile memory.

[0068] Among them, the non-volatile memory can be a read-only memory (ROM), a programmable ROM (PROM), an erasable programmable read-only memory (EPROM), an electrically erasable programmable read-only memory (EEPROM), or a flash memory.

[0069] The volatile memory may be a random access memory (RAM) that is used as an external cache. By way of example and not limitation, many forms of RAM are available, such as static RAM (SRAM), dynamic RAM (DRAM), synchronous DRAM (SDRAM), double data rate synchronous dynamic random access memory (DDRSDRAM), enhanced synchronous dynamic random access memory (ESDRAM), synchronous link dynamic random access memory (SLDRAM), and direct rambus RAM (DRRAM).

[0070] The storage media described in the embodiments of the present invention are intended to include, but are not limited to, these and any other suitable types of memory.

[0071] Those skilled in the art will appreciate that in one or more of the above examples, the functions described in the present invention can be implemented using a combination of hardware and software. When software is used, the corresponding functions can be stored in a computer-readable medium or transmitted as one or more instructions or codes on a computer-readable medium. Computer-readable media include computer storage media and communication media, wherein communication media include any media that facilitates the transmission of computer programs from one place to another. Storage media can be any available media that can be accessed by general or special-purpose computers.

[0072] The above specific implementation methods further illustrate the purpose, technical solutions and beneficial effects of the present invention in detail. It should be understood that the above are only specific implementation methods of the present invention and are not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc. made on the basis of the technical solutions of the present invention should be included in the scope of protection of the present invention.

Claims

1. A method for constructing a cross-linked structure based on cloud computing, characterized in that: The method comprises: Based on the user input system and the input cross-linking parameters, multiple cross-linking tasks are created; wherein each system structure to be cross-linked generates a corresponding cross-linking task; Serializing each of the cross-linking tasks, and transferring each of the serialized cross-linking tasks to the task scheduling platform through asynchronous tasks; According to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each of the cross-linking tasks is sent to the target computing node of the target platform in the cloud computing cluster; The cross-linking construction results calculated in the target computing node are summarized, and all cross-linking construction results that reach a preset cross-linking rate are taken as the final construction results.

2. The method for constructing a cross-linked structure based on cloud computing according to claim 1, characterized in that: Batch generate multiple cross-linking tasks based on the structure and cross-linking reaction parameters provided by the user.

3. The method for constructing a cross-linked structure based on cloud computing according to claim 1, characterized in that: According to the computing resources required for the cross-linking task and the current load of the cloud computing cluster, each cross-linking task is sent to the target computing node of the target platform in the cloud computing cluster, specifically including: Record the parameters, structural force field files and related hardware requirements required for each cross-linking task; The task scheduling platform monitors the load of the cloud computing cluster, and takes the platform with the lowest current load in the cloud computing cluster as the target platform, and takes the computing node with the lowest load in the target platform as the target computing node.

4. The method for constructing a cross-linked structure based on cloud computing according to claim 1 or 2, characterized in that: Summarize the cross-linking construction results calculated in the target computing node, and then further include: The properties of all cross-linking systems contained in the cross-linking construction results are analyzed, and property analysis results are generated.

5. The method for constructing a cross-linked structure based on cloud computing according to claim 1 or 2, characterized in that: Summarize the cross-linking construction results calculated in the target computing node, and then further include: Generate task completion status reports; The summarized cross-link construction results and task completion status report are saved to the database.

6. The method for constructing a cross-linked structure based on cloud computing according to claim 5, characterized in that: The task completion status report at least includes: task execution time, cross-linking construction results, cross-linking rate and structural properties.

7. A cross-linked structure construction device based on cloud computing, characterized in that: The device method comprises: A cross-linking task generating unit, used to create a plurality of cross-linking tasks based on the mixed system to be cross-linked and the input cross-linking parameters; wherein one cross-linking task is generated corresponding to each monomer structure to be cross-linked; A cross-linking task computing unit, used to send each cross-linking task to a target computing node of a target platform in the cloud computing cluster according to the computing resources required for the cross-linking task and the current load of the cloud computing cluster; The result summarizing unit is used to summarize the cross-linking construction results calculated in the target computing node, and take all the cross-linking construction results that reach a preset cross-linking rate as the final construction result.

8. A computer device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein: When the processor executes the program, the steps of the method according to any one of claims 1 to 6 are implemented.

9. A non-transitory computer-readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the steps of the method according to any one of claims 1 to 6 are implemented.

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