CN103544015A - Method and device for achieving VASP calculation tasks - Google Patents
Method and device for achieving VASP calculation tasks Download PDFInfo
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- CN103544015A CN103544015A CN201310517647.7A CN201310517647A CN103544015A CN 103544015 A CN103544015 A CN 103544015A CN 201310517647 A CN201310517647 A CN 201310517647A CN 103544015 A CN103544015 A CN 103544015A
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Abstract
The invention discloses a method and device for achieving VASP calculation tasks. The achieving method comprises the steps of obtaining calculation instructions input by users; analyzing the calculation instructions, and determining calculation types and calculation parameters contained in the calculation instructions; enabling the calculation parameters to be substituted in pre-allocated calculation command statements corresponding to the calculation types, and carrying out the calculation command statements. By means of the technical scheme, the achievement process of the VASP calculation tasks does not need to be by means of command lines, the calculation tasks can be finished only by means of simple operation based on a graphic interface, operation difficulty is greatly reduced, execution efficiency is improved, and the error probability is reduced.
Description
Technical field
The science that the present invention relates to is calculated field, and especially, relates to implementation method and the device of the calculation task of a kind of VASP.
Background technology
VASP(Vienna Ab-initio Simulation Package) be one of most widely used quantum chemistry software in material development field, it is the first-selected program of calculating solid electronic structure, the unit such as colleges and universities, scientific research institutions has very large user group at home, VASP software provides source code (Fortran), in compiling, can freely select as required compiler, math library and the standard MPI storehouse that walks abreast in installation process.
In traditional HPCC environment, user will move the calculation procedure based on VASP, conventionally need to use long-range character terminal to carry out sequence of operations under command line environment, and flow process is as follows substantially:
Be ready to executable file, input file, data file of VASP calculation procedure etc., these files conventionally need to be placed on the overall situation of cluster and share in storage, user generally uses the instruments such as FTP, SFTP to upload these files to cluster, in most of the cases, user also needs to use the text edit tool to modify to input file etc.
Determine the process number that this VASP calculation procedure of operation needs, which and move on node, the mode that these information exchanges are crossed to command line parameter passes to the process initiation device of MPI, as mpirun, mpiexec etc., by the process initiation device of MPI, starts this VASP calculation procedure of operation.
After VASP calculation procedure has moved, check result of calculation, or use the instruments such as FTP, SFTP to download destination file to Local User Terminal.
It is more than the main flow process of directly moving VASP calculation procedure; under actual conditions; user submits VASP calculation task on HPCC; the unified interface that uses job scheduling software to provide is provided; user also needs to write a job scheduling script conventionally again; in script, apply for computational resource, by this script, submit VASP calculation task to, by job scheduling software, come Processing tasks queuing, Resources allocation, initiation calculation procedure.
Introduced above in traditional HPCC environment, user moves the basic procedure of VASP calculation procedure, these flow processs conventionally need to be under long-range character terminal, mode by order line realizes, for vast domestic consumer, operation easier is large, and execution efficiency is low, and error probability is large.
The drawback of tradition executive mode is mainly manifested in:
Use difficulty very large.Want to submit to smoothly a VASP calculation task, user often needs to be familiar with very much knowledge and instrument a lot of and that its specialty background is irrelevant, such as use of the calling of (SuSE) Linux OS basic operation, Shell script, conventional text editing and character handling implement, MPI environment, job scheduling software etc., the learning curve of these knowledge or instrument is very steep, skilled grasp usually needs to spend the time of several years, and such trace utilization cost is very huge concerning vast domestic consumer.
Execution efficiency is low.Want to submit a VASP calculation task to smoothly, need to carry out a plurality of flow processs, and use some professional tools, need to carry out complicated loaded down with trivial details operation in command line environment, thereby cause the submission of calculation task to be wasted time and energy, execution efficiency is low.
Error probability is large.For most of domestic consumer, in command line environment, carry out complicated loaded down with trivial details operation, occur that human operational error's probability is very large, particularly for the unfamiliar user of operating process, at the links of carrying out, all easily encounter problems.
In addition,, also there is the risk of security in the capable terminal of ，Dui domestic consumer open command for the keeper of HPCC, and user's maloperation may affect the stable operation of system, and hacker also likely avails oneself of the opportunity to get in.
In the prior art, although exist some business software for calculation to provide the parallel computation task of oneself to carry out instruction submission by graphical submission interface, but be all for indivedual software, there is no universality, and, also need special client software to coordinate, cannot realize or exist problem in various degree with the combination of job scheduling software.
While moving VASP calculation procedure for the user in correlation technique, need under long-range character terminal, the mode by order line realize, operation easier is large, and execution efficiency is low, and the problem that error probability is large not yet proposes effective solution at present.
Summary of the invention
While moving VASP calculation procedure for user in correlation technique, need under long-range character terminal, the mode by order line realize, operation easier is large, execution efficiency is low, the problem that error probability is large, the present invention proposes a kind of implementation method and device of VASP calculation task, can make user without by the mode of order line, only by shirtsleeve operation, input computations, just can just can realize whole calculating process.
Technical scheme of the present invention is achieved in that
According to an aspect of the present invention, provide the implementation method of the calculation task of a kind of VASP, it is characterized in that, having comprised:
Obtain the computations of user's input;
Computations is resolved to the calculating parameter comprising in definite type of calculating and computations;
Calculating parameter is updated in the pre-configured calculation command statement corresponding with compute type, and carries out this calculation command statement.
In addition,, before carrying out the statement of substitution calculating parameter, this implementation method further comprises:
Whether the computations that judges user's input is legal, and in the situation that the result of judgement is no, forbids carrying out calculation command statement and point out;
Wherein, the whether legal condition of computations that judges user input comprise following one of at least:
The scope of calculating parameter in the form of computations, computations.
And before carrying out the statement of substitution calculating parameter, this implementation method further comprises:
The resource request instruction of obtaining user's input, to resource request, instruction is resolved, and obtains resource parameters, and wherein, resource parameters is used for representing user's requested resource amount;
Resource parameters is updated to pre-configured computational resource scheduling statement, and carries out this computational resource scheduling statement.
And before carrying out computational resource scheduling statement, this implementation method further comprises:
Whether the resource request instruction that judges user's input is legal, and in the situation that the determination result is NO, forbids carrying out computational resource scheduling statement and point out;
Wherein, the whether legal condition of resource request instruction that judges user input comprise following one of at least:
The form of computational resource request instruction, user's requested resource amount.
Wherein, computational resource comprise following one of at least:
The store path of computing node, CPU check figure, calculating duration, result of calculation.
In addition the computations that, obtains user input comprises:
By graphical interfaces is provided in advance, obtains the calculating parameter of inputting in the parameter input frame of user in graphical interfaces and/or the store path of inputting in the path input frame in graphical interfaces according to user and obtain the file that comprises calculating parameter and determine the input parameter in this document.
Wherein, graphical interfaces comprises web interface.
In addition, this implementation method further comprises:
Obtain the breakpoint protection instruction of user's input;
Call and carry out pre-configured breakpoint protection directive statement, wherein, breakpoint protection directive statement is for preserving at least one computing mode of computation process.
According to a further aspect in the invention, also provide the implement device of the calculation task of a kind of VASP, it is characterized in that, having comprised:
Acquisition module, for obtaining the computations of user's input;
Parsing module, for computations is resolved, the calculating parameter comprising in definite type of calculating and computations;
Execution module, for calculating parameter being updated to the pre-configured calculation command statement corresponding with compute type, and carries out this calculation command statement.
In addition, this implement device further comprises:
Judge module, for before carrying out the statement of substitution calculating parameter, judges that whether the computations of user's input is legal, and in the situation that the result of judgement is no, forbids carrying out calculation command statement and point out;
Wherein, the whether legal condition of computations that judges user input comprise following one of at least:
The scope of calculating parameter in the form of computations, computations.
The present invention is by resolving calculating parameter and the compute type obtaining the computations from user's input, and calculating parameter is updated to the pre-configured calculation command statement corresponding with this compute type, and carry out this calculation command statement, can make user only need input simple computations, without carrying out the operation of complicated order line, just can complete calculating, reduced the difficulty that user uses VASP calculation procedure, improve execution efficiency, reduced error probability.
Accompanying drawing explanation
In order to be illustrated more clearly in the embodiment of the present invention or technical scheme of the prior art, to the accompanying drawing of required use in embodiment be briefly described below, apparently, accompanying drawing in the following describes is only some embodiments of the present invention, for those of ordinary skills, do not paying under the prerequisite of creative work, can also obtain according to these accompanying drawings other accompanying drawing.
Fig. 1 is the implementation method process flow diagram according to the calculation task of the VASP of the embodiment of the present invention;
Fig. 2 is the implement device block diagram according to the calculation task of the VASP of the embodiment of the present invention;
Fig. 3 carries out web encapsulation for VASP according to an embodiment of the invention, realizes the process flow diagram of its calculation task.
Embodiment
Below in conjunction with the accompanying drawing in the embodiment of the present invention, the technical scheme in the embodiment of the present invention is clearly and completely described, obviously, described embodiment is only the present invention's part embodiment, rather than whole embodiment.Embodiment based in the present invention, the every other embodiment that those of ordinary skills obtain, belongs to the scope of protection of the invention.
According to embodiments of the invention, provide the implementation method of the calculation task of a kind of VASP.
As shown in Figure 1, this implementation method comprises:
Step S101, obtains the computations of user's input;
Step S103, resolves computations, the calculating parameter comprising in definite type of calculating and computations;
Step S105, is updated to calculating parameter in the pre-configured calculation command statement corresponding with compute type, and carries out this calculation command statement.
In addition,, before carrying out the statement of substitution calculating parameter, this implementation method further comprises:
Whether the computations that judges user's input is legal, and in the situation that the result of judgement is no, forbids carrying out calculation command statement and point out;
Wherein, the whether legal condition of computations that judges user input comprise following one of at least:
The scope of calculating parameter in the form of computations, computations.
In addition,, before carrying out the statement of substitution calculating parameter, this implementation method further comprises:
The resource request instruction of obtaining user's input, to resource request, instruction is resolved, and obtains resource parameters, and wherein, resource parameters is used for representing user's requested resource amount;
Resource parameters is updated to pre-configured computational resource scheduling statement, and carries out this computational resource scheduling statement.
And before carrying out computational resource scheduling statement, this implementation method further comprises:
Whether the resource request instruction that judges user's input is legal, and in the situation that the determination result is NO, forbids carrying out computational resource scheduling statement and point out;
Wherein, the whether legal condition of resource request instruction that judges user input comprise following one of at least:
The form of computational resource request instruction, user's requested resource amount.
Wherein, computational resource comprise following one of at least:
The store path of computing node, CPU check figure, calculating duration, result of calculation.
In addition the computations that, obtains user input comprises:
By graphical interfaces is provided in advance, obtains the calculating parameter of inputting in the parameter input frame of user in graphical interfaces and/or the store path of inputting in the path input frame in graphical interfaces according to user and obtain the file that comprises calculating parameter and determine the input parameter in this document.
Wherein, graphical interfaces comprises web interface.
In addition, this implementation method further comprises:
Obtain the breakpoint protection instruction of user's input;
Call and carry out pre-configured breakpoint protection directive statement, wherein, breakpoint protection directive statement is for preserving at least one computing mode of computation process.
According to embodiments of the invention, also provide the implement device of the calculation task of a kind of VASP.
As shown in Figure 2, this implement device comprises:
Parsing module 22, for computations is resolved, the calculating parameter comprising in definite type of calculating and computations;
In addition, this implement device further comprises:
Judge module (not shown), for before carrying out the statement of substitution calculating parameter, judges that whether the computations of user's input is legal, and in the situation that the result of judgement is no, forbids carrying out calculation command statement and point out;
Wherein, the whether legal condition of computations that judges user input comprise following one of at least:
The scope of calculating parameter in the form of computations, computations.
For example, as shown in Figure 3, in one embodiment, according to technical scheme of the present invention, for VASP calculation procedure, carried out web encapsulation, and write corresponding software interface and realized concrete function, idiographic flow is as follows:
This web portal interface mainly consists of Command Line Parsing device, page builder, script generator, from opening portal interface to successfully submitting portal application to, mainly passes through following flow process:
1. check system queuing message, comprises queue name, can use operation number, available section in total check figure, queue to count etc., checks this user's Disk Quotas and charging amount;
2. for VASP, have a corresponding configuration file, there is the every initial value of the corresponding page the inside, and Command Line Parsing device can be configured parsing according to the actual conditions of system and VASP, passes to page builder;
3. page builder, according to the application message obtaining, combines the functions of modules on the page, and showing interface is to user;
4. user inputs application parameter, advanced parameters, and select whether to open breakpoint defencive function, click and submit to;
5. the page is collected the information that this application is submitted to, comprises node, single node core number, procotol, fill order, application required input file etc., by script generator, extracts useful information, generates pbs job script;
6. the page submits to this job script in pbs queue, by job scheduling system, received, and backtracking number.
By encapsulation, the job invocation flow process of VASP calculation procedure is hidden in to bottom, offer the web interface of a simple, intuitive of user, user only need to carry out shirtsleeve operation on web interface, for example: desired parameters is calculated in input, select compute type, needed resource is calculated in input, select the store path of result of calculation, etc., implementation method and the device of the VASP calculation task that embodiments of the invention provide, can obtain calculating parameter and the compute type of above-mentioned user's input, and the calculating parameter acquiring is updated to the pre-configured calculation command statement corresponding with this compute type, carry out this calculation command statement and return to result of calculation, and, the store path of the result of calculation that user can apply for according to oneself is checked result of calculation.
And, implementation method and the device of the VASP calculation task providing according to embodiments of the invention, can also carry out validity judgement to the computations of user's input, if the calculation command statement identification that the computations form of user's input can not be preconfigured, refusal is carried out this statement, and send prompting message, thereby user error operation or the malicious attack to software have been avoided.
In addition, user, apply in the process of computational resource, only the quantity of the computational resource of wish application and/or resource type need to be inputted in corresponding text box, or select in corresponding drop-down menu, the implementation method of the VASP calculation task providing in the embodiment of the present invention can be obtained the resource request content of user's input, resource in server is dispatched, offer user, simultaneously, if the computational resource quantity that user applies for has exceeded the total resources that server can provide at present, refuse user's application, and send prompting message.
The web method for packing providing by above-described embodiment, just can realize a whole set of flow processs such as data file preparation, computational resource application, calculation task are submitted to, result of calculation is checked, without by the mode of order line, greatly reduce user's use threshold, improve service efficiency, reduce error probability.
In the present embodiment, for VASP calculation procedure, carry out web encapsulation, for user brings brand-new use-pattern, effect is mainly reflected in:
1. greatly reduce and use difficulty.User no longer needs skillfully to grasp the calling of (SuSE) Linux OS basic operation, Shell script, conventional text editing and character handling implement, MPI environment, job scheduling software etc. and its specialty background irrelevant knowledge and instrument, just can easily complete the work such as preparation, execution of VASP calculation task, greatly reduce use threshold.
2. greatly improve service efficiency.The order line operation Hide All of very complicated, at bottom, is carried out at bottom automatic batch, can save a large amount of manual operation time, improves service efficiency.
3. improve the success ratio of job invocation.The web method for packing providing according to embodiment, parameter and the data that can at web interface, submit to user are carried out the validity checking of different latitude.Such as, check whether the computational resource of user's application surpasses its authority, whether the parameter of user's input is legal, and whether user's input file form is correct etc., if the mistake of judging can provide corresponding prompting at web interface.By these validity checkings, can greatly improve the success ratio that parallel task is submitted to.
4. easily realize sophisticated functions.Some complexity or Premium Features during the operation of VASP calculation procedure, selection such as computational grid, start cpu process binding etc., if need to specify complicated parameter by command line mode, complex operation, use difficulty larger, carry out after web encapsulation, user only need to just can realize these functions by some Option Boxs on web interface.
5. improve the safety in utilization of HPCC.The job invocation operation of domestic consumer is encapsulated in behind web interface, and what user carried out is all enclosed operation, has avoided to a great extent affecting user's illegal operation of system stability or safety.
In sum, by means of technique scheme of the present invention, by obtaining the computations of inputting in the parameter input frame of user in graphical interfaces, and/or resource bid instruction, and be updated to corresponding command statement by resolve the parameter information obtaining from instruction, and carry out this command statement, can make the implementation procedure of calculation task of VASP without passing through order line, greatly reduce operation easier, improve execution efficiency, reduce error probability, and, by the validity judgement to user's input information, can guarantee well the safe and stable operation of VASP calculation procedure.
The foregoing is only preferred embodiment of the present invention, in order to limit the present invention, within the spirit and principles in the present invention not all, any modification of doing, be equal to replacement, improvement etc., within all should being included in protection scope of the present invention.
Claims (10)
1. an implementation method for the calculation task of the computer program bag VASP of atomic scale material simulation, is characterized in that, comprising:
Obtain the computations of user's input;
Described computations is resolved to the calculating parameter comprising in definite type of calculating and described computations;
Described calculating parameter is updated in the pre-configured calculation command statement corresponding with described compute type, and carries out this calculation command statement.
2. implementation method according to claim 1, is characterized in that, before carrying out the statement of substitution calculating parameter, described implementation method further comprises:
Whether the computations that judges described user's input is legal, and in the situation that the result of described judgement is no, forbids carrying out calculation command statement and point out;
Wherein, the whether legal condition of computations that judges described user input comprise following one of at least:
The scope of calculating parameter in the form of described computations, described computations.
3. implementation method according to claim 1, is characterized in that, before carrying out the statement of substitution calculating parameter, described implementation method further comprises:
Obtain the resource request instruction of user's input, described resource request instruction is resolved, obtain resource parameters, wherein, described resource parameters is used for representing user's requested resource amount;
Described resource parameters is updated to pre-configured computational resource scheduling statement, and carries out this computational resource scheduling statement.
4. implementation method according to claim 3, is characterized in that, before carrying out computational resource scheduling statement, described implementation method further comprises:
Whether the resource request instruction that judges described user input is legal, and, forbids carrying out computational resource scheduling statement and point out the determination result is NO in the situation that described;
Wherein, the whether legal condition of resource request instruction that judges described user input comprise following one of at least:
The form of described computational resource request instruction, user's requested resource amount.
5. implementation method according to claim 3, is characterized in that, described computational resource comprise following one of at least:
The store path of computing node, CPU check figure, calculating duration, result of calculation.
6. according to the implementation method described in any one in claim 1 to 5, it is characterized in that, the computations that obtains user's input comprises:
By graphical interfaces is provided in advance, obtains the calculating parameter of inputting in the parameter input frame of user in described graphical interfaces and/or the store path of inputting in the path input frame in described graphical interfaces according to user and obtain the file that comprises calculating parameter and determine the input parameter in this document.
7. according to the implementation method described in any one in claim 1 to 5, it is characterized in that, described graphical interfaces comprises web interface.
8. according to the implementation method described in any one in claim 1 to 5, it is characterized in that, further comprise:
Obtain the breakpoint protection instruction of user's input;
Call and carry out pre-configured breakpoint protection directive statement, wherein, described breakpoint protection directive statement is for preserving at least one computing mode of computation process.
9. an implement device for the calculation task of the computer program bag VASP of atomic scale material simulation, is characterized in that, comprising:
Acquisition module, for obtaining the computations of user's input;
Parsing module, for described computations is resolved, the calculating parameter comprising in definite type of calculating and described computations;
Execution module, for described calculating parameter being updated to the pre-configured calculation command statement corresponding with described compute type, and carries out this calculation command statement.
10. implement device according to claim 9, is characterized in that, further comprises:
Judge module, for before carrying out the statement of substitution calculating parameter, judges that whether the computations of described user's input is legal, and in the situation that the result of described judgement is no, forbids carrying out calculation command statement and point out;
Wherein, the whether legal condition of computations that judges described user input comprise following one of at least:
The scope of calculating parameter in the form of described computations, described computations.
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Application publication date: 20140129 |