CN103294485B - Web service method for packing and system for ABINIT concurrent computational system - Google Patents
Web service method for packing and system for ABINIT concurrent computational system Download PDFInfo
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Abstract
The invention discloses a kind of Web service method for packing for ABINIT concurrent computational system, including: receive the information relevant to task by Web service interface；By script generator extraction useful information and job script file is generated according to the received information relevant to task；And, the job script file generated is submitted to computing cluster system, in order to described computing cluster system is called described ABINIT concurrent computational system according to described job script file and performed corresponding operation.Correspondingly, a kind of Web service package system for ABINIT concurrent computational system is additionally provided.Adopt the present invention, it is possible to reduce difficulty and raising work efficiency that task is submitted to.
Description
Technical field
The present invention relates to field of computer technology, more particularly, to a kind of Web service method for packing for ABINIT concurrent computational system and Web service package system.
Background technology
ABINIT be led by XavierGonze, the plane pseudopotential method electronic structure calculation procedure bag of numerous electronic structure Calculation and Study personnel collective exploitation in the world.Its function is very powerful, can carry out following calculating at present: common electronic structure calculates (lattice parameter, combination energy, bulk modulus, band structure, density of electronic states and charge density distribution)；Molecular dynamics simulation；The calculating of crystal magnetic and magnetic structure；Curves of phonon dispersion, phonon state density and thermodynamic quantity, dielectric property, Bohr effective charge, piezoelectric modulus and elastic constant, electro-acoustic coupling constant is calculated containing perturbation theory based on linear response or density are general；Calculate the optical property of linear processes；The approximate LDA band gap to quasiconductor of GW is adopted to be modified；Based on containing time the general excited state containing Theoretical Calculation system of density character.
MPI (MessagePassingInterface) is based on the parallel programming model of message transmission, the use of MPI is widely, become the parallel programming model of current main flow, most Parallel application softwares of high-performance calculation every field are all based on MPI exploitation, and a lot of users also select MPI to develop the concurrent application of oneself.
In traditional HPCC environment, user to run the concurrent application based on MPI typically require use remote character terminal under command line environment, perform sequence of operations, generally have following flow process:
Prepare the executable file of ABINIT and the data file of needs thereof.These files typically require in the globally shared storage being placed on cluster, and user generally uses the instruments such as FTP, SFTP and uploads these files to cluster, and in most of the cases, user also needs to the text edit tool, these files be modified.
If having job scheduler in computing cluster system, then user needs to use text editor to write a script file, wherein fills in the calculating resource quantity needing application and the order of operation ABINIT program, then uses job scheduling order to submit operation to.Without job scheduler, then user need by run ABINIT program process number and on which node the information such as operation passed to the process initiation device of MPI by the mode of command line parameter, such as mpirun, mpiexec etc..Start ABINIT program by the process initiation device of MPI and carry out parallel computation.
After program has been run, use the instruments such as FTP, SFTP to download destination file and check result of calculation to user's local computer.
There is following defect in the existing method running ABINIT calculation procedure:
(1) use difficulty big.Want the calculating task smoothly completing ABINIT program, user generally requires the computer literacy and instrument that are well familiar with a lot of meter specialty, as (SuSE) Linux OS basic operation, Shell script, conventional text editing and character handling implement, the use of MPI environment, job scheduling software use etc..
(2) execution efficiency is low.Want the calculating task submitting an ABINIT program smoothly to, it is necessary to perform multiple flow process, it is necessary to perform complicated loaded down with trivial details operation in command line environment, thus causing that the submission of parallel computation task is wasted time and energy, inefficiency.
(3) error probability is big.For major part domestic consumer, perform complicated loaded down with trivial details operation in command line environment, occur that the probability of human operational error is very big.Especially for the unfamiliar user of operating process, all it is likely to encounter problem at the links performed.
(4) security risk is high.Traditional operational approach needs, to domestic consumer's open command row terminal access authority, for the manager of HPCC, domestic consumer's open command row terminal exists the risk of safety.The maloperation of user may the stable operation of influential system, hacker is also possible to avail oneself of the opportunity to get in.
For the problem in correlation technique, effective solution is not yet proposed at present.
Summary of the invention
For the problem in correlation technique, the present invention proposes a kind of to reduce user ABINIT concurrent computational system is submitted to the Web method for packing of operation and Web package system.
The technical scheme is that and be achieved in that:
On the one hand, it is provided that a kind of Web service method for packing for ABINIT concurrent computational system, including:
The information relevant to task is received by Web service interface；
By script generator extraction useful information and job script file is generated according to the received information relevant to task；
The job script file generated is submitted to computing cluster system；
Described computing cluster system is called described ABINIT concurrent computational system according to described job script file and is performed corresponding operation.
In an alternative embodiment, before received the step of the information relevant to task by Web service interface, described Web method for packing also includes: obtain corresponding application configuration file according to the application request received；And, generate corresponding Web service interface according to the ruuning situation of described application configuration file and described ABINIT concurrent computational system.
In an alternative embodiment, the described information relevant to task includes one below or combination in any: path, described ABINIT concurrent computational system place, required input file catalogue, perform order, required computing node, the CPU core calculation of each computing node and memory size and the calculating time of the task of execution.
In an alternative embodiment, useful information is extracted and before generating job script by script generator according to the received information relevant to task, described Web method for packing also includes: whether the information that detection is described relevant to task is legal, when detection is for being, perform according to the received information relevant to task by script generator extraction useful information the step generating job script；When detecting no, generate illegal information and be shown on described Web service interface.
In an alternative embodiment, the job script generated is submitted to described ABINIT concurrent computational system system to perform operation, including: the job script file generated is submitted in job scheduling queue, job scheduling system is scheduling performing operation.
In an alternative embodiment, before receiving the information relevant to task by Web service application interface, detect the queuing message of described computing cluster system, including: queue name, the operation number in total check figure, queue and available computing node number can be used.
In an alternative embodiment, before receiving the information relevant to task by Web service interface, detect Disk Quotas and the charging amount of user.
Provide in another aspect a kind of Web service package system for ABINIT concurrent computational system, including:
Web application module, for receiving the information relevant to task by Web service interface；
Script generation module, is used for according to the received information retrieval useful information relevant to task and generates job script file；
Module is submitted in operation to, for the job script file generated is submitted to computing cluster system；So that described computing cluster system is called described ABINIT concurrent computational system according to described job script file and is performed corresponding operation.
In an alternative embodiment, described Web application module includes: Command Line Parsing module, for obtaining corresponding application configuration file according to the application request received；And, Web service interface generation module, generate corresponding Web service interface for the ruuning situation according to described application configuration file and described ABINIT concurrent computational system.
In an alternative embodiment, described Web service package system also includes detection module, whether legal for detecting described relevant to task information, when detecting as being, described script generation module is according to the received information retrieval useful information relevant to task and generates job script file；When detecting no, generate illegal information and be shown on described Web service interface.
Accompanying drawing explanation
Fig. 1 illustrates the flow chart of Web service method for packing for ABINIT concurrent computational system according to an embodiment of the invention.
Fig. 2 illustrates the schematic block diagram of Web service package system for ABINIT concurrent computational system according to another embodiment of the present invention.
Detailed description of the invention
Below in conjunction with accompanying drawing, the embodiment of the present invention is further described.
Fig. 1 is the flow chart of Web service method for packing for ABINIT concurrent computational system according to an embodiment of the invention.As it is shown in figure 1, this Web service method for packing includes:
S101, receives the information relevant to task by Web service interface.
Alternatively, before step S101, this Web service method for packing can also include obtaining corresponding application configuration file according to the application request received；Ruuning situation according to described application configuration file and described ABINIT concurrent computational system generates corresponding Web service interface.
In embodiments of the present invention, for each application of ABINIT concurrent computational system, all can there is a corresponding application configuration file.This application configuration file includes: the corresponding every initial value of the page, and Command Line Parsing can carry out Command Line Parsing according to the practical situation of the ruuning situation of computing cluster system and application, generates and applies the page accordingly, namely corresponding Web service interface.
Alternatively, relevant to task information may include that in path, described ABINIT concurrent computational system place, the catalogue of required input file and perform order.
Alternatively, before step S101, can also receiving the calculating resource information relevant to the operation to perform by described Web service interface simultaneously or after, described calculating resource information includes: CPU core calculation, memory size and calculating time.
Alternatively, user can also pass through Web service interface, chooses whether to use Virtual network computer (VirtualNetworkComputing, VNC) function or CheckPoint function (i.e. breakpoint computing function again).Alternatively, user can also pass through node, single node core number, the network speed agreement in Web service interface submission computing cluster system, perform order, application required input file etc..
S102, by script generator extraction useful information and generates job script file according to the received information relevant to task.
S103, submits to computing cluster system by the job script file generated, in order to described computing cluster system is called described ABINIT concurrent computational system according to described job script file and performed corresponding operation.
In an alternative embodiment, described Web method for packing also included before step S102: whether the information that detection is described relevant to task is legal, when detecting as being, performed step S103；When detecting no, generate illegal information and be shown on described Web service interface.
In an alternative embodiment, computing cluster system includes job scheduling system, step S103 includes: is submitted to by the job script file generated in the job scheduling queue of computing cluster system, job scheduling system is scheduled for calling described ABINIT concurrent computational system to perform corresponding operation.
In an alternative embodiment, before step S101, Web method for packing also includes: detect the queuing message of described computing cluster system, including: queue name, can use the operation number in total check figure, queue and available computing node number.
In an alternative embodiment, before receiving the information relevant to task by Web service interface, detect Disk Quotas and the charging amount of user.
Fig. 2 is the schematic block diagram of the Web service package system for ABINIT concurrent computational system according to embodiments of the present invention.As schematically shown in Figure 2, this Web service package system includes: Web application module 10, for receiving the information relevant to task by Web service interface；Script generation module 20, is used for according to the received information retrieval useful information relevant to task and generates job script file；And, module 30 is submitted in operation to, for the job script file generated is submitted to computing cluster system；So that described computing cluster system is called described ABINIT concurrent computational system according to described job script file and is performed corresponding operation.
In an alternative embodiment, the described information relevant to task includes one below or combination in any: path, described ABINIT concurrent computational system place, required input file catalogue, perform order, required computing node, the CPU core calculation of each computing node and memory size and the calculating time of the task of execution.
In an alternative embodiment, described Web application module includes: Command Line Parsing module, for obtaining corresponding application configuration file according to the application request received；And, Web service interface generation module, generate corresponding Web service interface for the ruuning situation according to described application configuration file and described ABINIT concurrent computational system.
In an alternative embodiment, described Web service package system also includes detection module, whether legal for detecting described relevant to task information, when detecting as being, described script generation module is according to the received information retrieval useful information relevant to task and generates job script file；When detecting no, generate illegal information and be shown on described Web service interface.
In an alternative embodiment, the job script file generated is submitted to computing cluster system and is included by operation submission module: is submitted to by the job script file generated in the job scheduling queue of computing cluster system, job scheduling system carries out job scheduling to call described ABINIT concurrent computational system to perform corresponding operation.
In an alternative embodiment, described detection module is additionally operable to before Web service application interface receives the information relevant to task, detect the queuing message of described computing cluster system, including: queue name, the operation number in total check figure, queue and available computing node number can be used.
In an alternative embodiment, described Web service package system also includes amount computing module, for before receiving the information relevant to task by Web service interface, the Disk Quotas of detection user and charging amount, in order to Web service package system determines whether to provide Web packing service for the operation of this user according to Disk Quotas and the charging amount of user.Further, can be also used for computing cluster system according to the Disk Quotas of user and distribute corresponding resource for this user.
The present invention is encapsulated by Web, flow process is submitted to be hidden in bottom the operation of the ABINIT concurrent computational system based on MPI, being supplied to the Web page of one simple, intuitive of user, user has only in Web page to perform shirtsleeve operation and can be achieved with the entire work flow such as data file prepares, calculates resource bid, operation submission, result are checked.Encapsulated by Web, it is possible to be substantially reduced the use threshold of user, improve service efficiency, reduce error probability.
Its beneficial effect can be embodied in the following aspects:
(1) use difficulty is reduced.User is no longer necessary to grasp the knowledge unrelated with its specialty background and the instruments such as (SuSE) Linux OS basic operation, Shell script, conventional text editing and character handling implement, the calling of MPI environment, job scheduling software, just can be easily accomplished ABINIT concurrent computational system and calculate the work such as the preparation of task, execution, greatly reduce use threshold.
(2) work efficiency is improved.The order line operation Hide All of very complicated, at bottom, performs at bottom automatic batch, it is possible to save the substantial amounts of manual operation time, improves service efficiency.
(3) success rate that task is submitted to is improved.In the embodiment of the present invention, parameter and the data that can user be submitted at web interface carry out various validity checking.Such as, checking whether the calculating resource of user's application exceedes its authority, whether the parameter of user's input is legal, and whether the input file form of user is correct, if it is determined that make mistake, can provide corresponding prompting at web interface.The success rate that parallel task is submitted to can be greatly improved by these validity checkings.
(4) sophisticated functions can easily be realized.Based on some complicated or Premium Features that the ABINIT concurrent computational system of MPI runs, the selection of such as computing network, starting cpu process binding etc., if needing to specify complicated parameter, complex operation by command line mode, using difficulty bigger.After carrying out Web encapsulation, user has only to can be achieved with these functions by some Option Boxs on interface.
(5) safety in utilization of HPCC system is improved.After submitting to operation to be encapsulated in Web the task of domestic consumer, what user performed is all enclosed operation, largely avoids user's illegal operation that influential system is stable or safe.
The foregoing is only presently preferred embodiments of the present invention, not in order to limit the present invention, all within the spirit and principles in the present invention, any amendment of making, equivalent replacement, improvement etc., should be included within protection scope of the present invention.
Claims (10)
1. for a Web service method for packing for ABINIT concurrent computational system, including:
The information relevant to task is received by Web service interface；
By script generator extraction useful information and job script file is generated according to the received information relevant to task；And,
The job script file generated is submitted to computing cluster system, in order to described computing cluster system is called described ABINIT concurrent computational system according to described job script file and performed corresponding operation.
2. Web service method for packing according to claim 1, it is characterised in that before received the step of the information relevant to task by Web service interface, described Web method for packing also includes:
Corresponding application configuration file is obtained according to the application request received；
Ruuning situation according to described application configuration file and described ABINIT concurrent computational system generates corresponding Web service interface.
3. Web service method for packing according to claim 1, it is characterised in that the described information relevant to task includes one below or combination in any:
Path, described ABINIT concurrent computational system place, required input file catalogue, perform order, required computing node, the CPU core calculation of each computing node and memory size and the calculating time of the task of execution.
4. Web service method for packing according to claim 3, it is characterised in that being extracted useful information and before generating job script according to the received information relevant to task by script generator, described Web method for packing also includes:
Whether the information that detection is described relevant to task is legal, when detecting as being, performs according to the received information relevant to task by script generator extraction useful information the step generating job script；
When detecting no, generate illegal information and be shown on described Web service interface.
5. Web service method for packing according to claim 1, it is characterized in that, the job script file generated is submitted to computing cluster system, in order to described computing cluster system is called described ABINIT concurrent computational system according to described job script file and performed corresponding operation, including:
The job script file generated is submitted in the job scheduling queue of computing cluster system, job scheduling system carry out job scheduling to call described ABINIT concurrent computational system to perform corresponding operation.
6. Web service method for packing according to claim 5, it is characterized in that, before receiving the information relevant to task by Web service application interface, detect the queuing message of described computing cluster system, including: queue name, the operation number in total check figure, queue and available computing node number can be used.
7. Web service method for packing according to claim 1, it is characterised in that before receiving the information relevant to task by Web service interface, the Disk Quotas of detection user and charging amount.
8. for a Web service package system for ABINIT concurrent computational system, including:
Web application module, for receiving the information relevant to task by Web service interface；
Script generation module, is used for according to the received information retrieval useful information relevant to task and generates job script file；
Module is submitted in operation to, for the job script file generated is submitted to computing cluster system；So that described computing cluster system is called described ABINIT concurrent computational system according to described job script file and is performed corresponding operation.
9. Web service package system according to claim 8, it is characterised in that described Web application module includes:
Command Line Parsing module, for obtaining corresponding application configuration file according to the application request received；
Web service interface generation module, generates corresponding Web service interface for the ruuning situation according to described application configuration file and described ABINIT concurrent computational system.
10. Web service package system according to claim 9, it is characterized in that, described Web service package system also includes detection module, whether legal for detecting described relevant to task information, when detection is for being, described script generation module is according to the received information retrieval useful information relevant to task and generates job script file；When detecting no, generate illegal information and be shown on described Web service interface.
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| CN103544015A (en) * | 2013-10-28 | 2014-01-29 | 曙光信息产业(北京)有限公司 | Method and device for achieving VASP calculation tasks |
| CN103530131A (en) * | 2013-10-28 | 2014-01-22 | 曙光信息产业(北京)有限公司 | Method and device for implementing Gaussian calculating task |
| CN103530091B (en) * | 2013-10-29 | 2016-10-05 | 曙光信息产业(北京)有限公司 | The implementation method of the calculating task of CPMD and device |
| CN103543986B (en) * | 2013-10-30 | 2017-04-05 | 曙光信息产业(北京)有限公司 | The implementation method and device of the calculating task of CFX |
| CN103544355A (en) * | 2013-10-30 | 2014-01-29 | 曙光信息产业(北京)有限公司 | Method and device for achieving ABAQUS calculation tasks |
| CN103544017A (en) * | 2013-10-30 | 2014-01-29 | 曙光信息产业(北京)有限公司 | Method and device for achieving LAMMPS calculation tasks |
| CN103677818A (en) * | 2013-12-03 | 2014-03-26 | 曙光信息产业(北京)有限公司 | Implementation method and implementation device for calculation tasks of SIESTA (Spanish initiative for electronic simulations with thousands of atoms) |
| CN104317588B (en) * | 2014-10-22 | 2018-03-27 | 西安未来国际信息股份有限公司 | A kind of software component automates method for packing |
| CN105511882A (en) * | 2015-12-11 | 2016-04-20 | 曙光信息产业(北京)有限公司 | Realizing method and device for tasks of CPMD (car-parrinello molecular dynamics) |
| CN110781007B (en) * | 2019-10-31 | 2023-12-26 | 广州市网星信息技术有限公司 | Task processing method, device, server, client, system and storage medium |
| CN111209107A (en) * | 2019-12-26 | 2020-05-29 | 中科曙光国际信息产业有限公司 | Multi-cluster operation method |
| CN112035267B (en) * | 2020-11-03 | 2021-11-12 | 北京淇瑀信息科技有限公司 | Cluster resource scheduling method, device and system based on MPI |
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