CN103577303A - VASP operation scheduling system and method for allowing same to obtain operation energy variation trend - Google Patents
VASP operation scheduling system and method for allowing same to obtain operation energy variation trend Download PDFInfo
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- CN103577303A CN103577303A CN201310581587.5A CN201310581587A CN103577303A CN 103577303 A CN103577303 A CN 103577303A CN 201310581587 A CN201310581587 A CN 201310581587A CN 103577303 A CN103577303 A CN 103577303A
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Abstract
The invention discloses a VASP operation scheduling system and a method for allowing the VASP operation scheduling system to obtain an operation energy variation trend. The method includes the steps that the VASP operation scheduling system schedules and executes VASP operation when resources are not used, energy data are output to output files in real time in the VASP operation running process, and the VASP operation scheduling system extracts the energy data in the output files, converts the energy data into data with the extensible markup language data format, and sends the data with the extensible markup language data format to a user terminal. The data outputted in the VASP calculation process are analyzed, the energy data in all calculation steps are obtained, the energy data are drawn into a dynamic curve, horizontal coordinates of the curve and vertical coordinates of the curve are the calculation steps and calculation system energy respectively, and therefore a user can directly call, obtain and check the energy variation trend in the VASP calculation process at any time.
Description
Technical field
The technology that the present invention relates to computing machine high-performance calculation and application combination, relates in particular to VASP(Vienna Ab-initio Simulation Package) obtain the method for energy variation trend in computation process.
Background technology
VASP is one and carries out the from the beginning software package of quantum mechanics Molecular Dynamics Calculation, adopt periodic boundary condition to process atom, molecule, cluster, nano wire, film, crystal and amorphous material etc., be commonly used to structural parameters and configuration and electronic structure and the optical characteristics etc. of Calculating material system.VASP is used widely in material calculating field, the approval of the international association area authority of its result of calculation Ye Bei magazine.
At present, owing to being subject to restriction and the parallelization problem of VASP own of computational resource, the VASP operation of a large system conventionally need to move the long period (as 1 month) and just can complete.Job run can cause following inconvenience so for a long time: because VASP operation is output as data literal, the accumulative data volume of long-play is very large, user is difficult to from a lot of data, to find the operation trend of VASP operation integral body, thus in time Optimal Parameters with correct a mistake.While occurring when pinpointing the problems, to user, cause great time and the wasting of resources.
Therefore, a kind of VASP job scheduling system need to be provided, can allow user by WEB webpage representation, go out easily the variation tendency of the current energy of operation, so that understand in time the ruuning situation of current operation, the rationality of assessment job run, and estimate that operation remains computing time, thereby can optimize in time job run parameter and correction operation run-time error.
Summary of the invention
Technical matters to be solved by this invention is to provide a kind of VASP job scheduling system and obtains the method for operation energy variation trend, can allow user know easily the variation tendency of the current energy of operation.
In order to solve the problems of the technologies described above, the invention provides a kind of obtain energy variation trend in VASP job scheduling method, comprising:
VASP job scheduling system is in this VASP operation of resource space idle scheduled for executing;
VASP operation exports energy datum real-time in job run process to output file;
VASP job scheduling system extracts the energy datum in output file, and sends to user terminal after being converted into extensible markup form.
Further, the method also comprises:
User terminal is depicted as change curve by display page by the energy datum of the extend markup language form of reception and shows.
Further, real time data comprises the energy datum that each step is calculated; Output file is OSZICAR.
Further, VASP job scheduling system extracts the energy datum in output file, and sends to user terminal after being converted into extensible markup form, specifically comprises:
The energy datum that VASP job scheduling system calculates by each step of Shell script timing extraction, by the java applet of writing, described each step calculating energy data are converted to after extensible markup form, regularly packing sends to the Flex page of user terminal.
Further, user terminal is depicted as change curve by display page by the energy datum of the extend markup language form of reception and shows.Specifically comprise:
User terminal is disassembled into energy datum by VASP job scheduling system by the packet receiving, and take and calculate step number as unit shows energy datum on the Flex page, forms the energy curves of VASP operation; The horizontal ordinate of this curve is for calculating step number, and the ordinate of this curve is counting system energy.
In order to solve the problems of the technologies described above, the invention provides a kind of VASP job scheduling system, comprise job scheduling module, interconnective data extraction module and data conversion module, wherein:
Job scheduling module, for the VASP operation of submitting at resource space idle scheduled for executing user terminal;
Data extraction module, for extracting the energy datum of the output file of VASP operation, and exports to Data Format Transform module by the energy datum of extraction;
Data Format Transform module sends to user terminal after the energy datum of input is converted to extending mark language data layout.
Further, the energy variation that this system is loaded under also comprising on user terminal forms module, for the energy datum of the extending mark language data layout receiving is presented to user terminal.
Further,
The energy datum that in the OSZICAR output file of data extraction module timing extraction VASP operation, each step is calculated, and each step energy datum of extracting is exported to described Data Format Transform module;
The energy datum that Data Format Transform module is calculated each step of input is converted to extending mark language data layout, and regularly packing sends to the energy variation on user terminal to form module;
Energy variation forms module the packet receiving is disassembled into energy datum, take and calculate step number as unit shows energy datum on the Flex page, forms VASP operation energy curves.
The data analysis that the present invention is programmed and exported in VASP computation process by Java, obtain the energy datum that each step is calculated, use Flex page program that the energy datum obtaining is depicted as to performance graph, the horizontal ordinate of curve, ordinate are got respectively and are calculated step number and counting system energy, directly call at any time the energy variation trend of checking in VASP computation process of obtaining thus for user.
Accompanying drawing explanation
Fig. 1 is that user uses VASP job scheduling system of the present invention to obtain the process flow diagram of the embodiment of the method for energy variation trend in VASP operation;
Fig. 2 a is energy variation trend in the VASP computation process that is depicted as with the Flex page of the present invention: electronics step curve synoptic diagram;
Fig. 2 b is energy variation trend in the VASP computation process that is depicted as with the Flex page of the present invention: ion step curve synoptic diagram;
Fig. 3 is the structured flowchart of VASP job scheduling system embodiment of the present invention.
Embodiment
Below in conjunction with accompanying drawing and preferred embodiment, technical scheme of the present invention is at length set forth.Should be appreciated that, the embodiment below enumerating is only for description and interpretation the present invention, and do not form the restriction to technical solution of the present invention.
As shown in Figure 1, be the flow process of the embodiment of the method for energy variation trend in the VASP of obtaining operation of the present invention, be user starts when job scheduling system is submitted VASP operation to, comprise the steps:
110:VASP job scheduling system is in this VASP operation of resource space idle scheduled for executing;
120:VASP operation exports energy datum real-time in job run process to output file;
Above-mentioned real time data comprises the energy datum that each step is calculated.
Output file is OSZICAR.
130:VASP job scheduling system extracts the energy datum in this output file, and sends to user terminal after being converted into extend markup language (XML, eXtensible Markup Language) data layout;
The energy datum that VASP job scheduling system calculates by each step of Shell script timing extraction, is converted to each step calculating energy data after XML data layout by the java applet of writing, and regularly packing sends to the Flex page of user terminal.
140: user terminal is depicted as change curve by display page by the energy datum of the XML form of reception and shows.
User terminal is disassembled into energy datum by VASP job scheduling system by the packet receiving, and take and calculate step number as unit shows energy datum on the Flex page, forms VASP operation energy curves.This curve horizontal ordinate is for calculating step number, and ordinate is counting system energy.User needs directly to call VASP job scheduling system and checks this curve.
User, by checking this energy curves, can intuitively understand the energy variation trend of whole VASP computation period, thereby understands the current running status of operation.In operation, occur when abnormal, can be in time to calculating, carry out error correction and upgrade and process.
Fig. 2 a has represented the VASP operation energy curves showing on the Flex of the user terminal page, and the electronics step of calculating of take is horizontal ordinate, take counting system energy as ordinate; Fig. 2 b represents that it is horizontal ordinate that this VASP operation energy curves be take the ion step of calculating, and take counting system energy as ordinate.
Fig. 3 has represented the structure of VASP job scheduling system embodiment of the present invention, and it improves realization to existing VASP job scheduling system.This system comprises job scheduling module, interconnective data extraction module and data conversion module, wherein:
Job scheduling module, for the VASP operation of submitting at resource space idle scheduled for executing user terminal;
Data extraction module, for extracting the energy datum of the output file of VASP operation, and exports to Data Format Transform module by the energy datum of extraction;
Data Format Transform module sends to user terminal after the energy datum of input is converted to XML data layout.
The energy variation that said system embodiment is loaded under also comprising on user terminal forms module, for the XML data layout energy datum receiving is presented to user terminal.
In said system embodiment,
The energy datum that in the OSZICAR output file of data extraction module timing extraction VASP operation, each step is calculated, and each step energy datum of extracting is exported to Data Format Transform module;
The energy datum that Data Format Transform module is calculated each step of input is converted to XML data layout, and regularly packing sends to the energy variation on user terminal to form module;
Energy variation forms module the packet receiving is disassembled into energy datum, take and calculate step number as unit shows energy datum on the Flex page, forms VASP operation energy curves.
Claims (8)
1. in VASP job scheduling, obtain a method for energy variation trend, comprising:
VASP job scheduling system is in this VASP operation of resource space idle scheduled for executing;
Described VASP operation exports energy datum real-time in job run process to output file;
Described VASP job scheduling system extracts the energy datum in described output file, and sends to user terminal after being converted into extensible markup form.
2. in accordance with the method for claim 1, it is characterized in that, also comprise:
Described user terminal is depicted as change curve by display page by the energy datum of the extend markup language form of reception and shows.
3. in accordance with the method for claim 2, it is characterized in that, described real time data comprises the energy datum that each step is calculated; Described output file is OSZICAR.
4. in accordance with the method for claim 3, it is characterized in that, described VASP job scheduling system extracts the energy datum in described output file, and sends to user terminal after being converted into extensible markup form, specifically comprises:
Described VASP job scheduling system is by the energy datum that described in Shell script timing extraction, each step is calculated, by the java applet of writing, described each step calculating energy data are converted to after described extensible markup form, regularly packing sends to the Flex page of described user terminal.
5. in accordance with the method for claim 4, it is characterized in that, described user terminal is depicted as change curve by display page by the energy datum of the extend markup language form of reception and shows, and specifically comprises:
Described user terminal is disassembled into energy datum by described VASP job scheduling system by the packet receiving, and take and calculate step number as unit shows energy datum on the described Flex page, forms the energy curves of described VASP operation; The horizontal ordinate of described curve is for calculating step number, and the ordinate of described curve is counting system energy.
6. a VASP job scheduling system, is characterized in that, comprises job scheduling module, interconnective data extraction module and data conversion module, wherein:
Job scheduling module, for the VASP operation of submitting at resource space idle scheduled for executing user terminal;
Data extraction module, for extracting the energy datum of the output file of described VASP operation, and exports to Data Format Transform module by the energy datum of extraction;
Data Format Transform module sends to described user terminal after the described energy datum of input is converted to extending mark language data layout.
7. according to system claimed in claim 6, it is characterized in that, the energy variation being loaded under also comprising on user terminal forms module, for the energy datum of the described extending mark language data layout receiving is presented to described user terminal.
8. according to system claimed in claim 7, it is characterized in that,
The energy datum that described in described data extraction module timing extraction, in the OSZICAR output file of VASP operation, each step is calculated, and each step energy datum of extracting is exported to described Data Format Transform module;
The energy datum that described Data Format Transform module is calculated described each step of input is converted to described extending mark language data layout, and regularly packing sends to the energy variation on described user terminal to form module;
Described energy variation forms module the packet receiving is disassembled into energy datum, take and calculate step number as unit shows energy datum on the Flex page, forms VASP operation energy curves.
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Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110334055A (en) * | 2019-06-06 | 2019-10-15 | 苏州迈高材料基因技术有限公司 | A method of it obtaining material and calculates data |
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| CN103136039A (en) * | 2011-11-30 | 2013-06-05 | 国际商业机器公司 | Job scheduling method and system to balance energy consumption and schedule performance |
| CN103279624A (en) * | 2013-06-09 | 2013-09-04 | 浪潮电子信息产业股份有限公司 | Method for processing VASP (Vienna Ab-initio Simulation Package) computational physical system charge density results in job scheduling software |
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Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
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| CN103136039A (en) * | 2011-11-30 | 2013-06-05 | 国际商业机器公司 | Job scheduling method and system to balance energy consumption and schedule performance |
| CN103279624A (en) * | 2013-06-09 | 2013-09-04 | 浪潮电子信息产业股份有限公司 | Method for processing VASP (Vienna Ab-initio Simulation Package) computational physical system charge density results in job scheduling software |
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| Publication number | Priority date | Publication date | Assignee | Title |
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| CN110334055A (en) * | 2019-06-06 | 2019-10-15 | 苏州迈高材料基因技术有限公司 | A method of it obtaining material and calculates data |
| CN110334055B (en) * | 2019-06-06 | 2023-04-11 | 苏州迈高材料基因技术有限公司 | Method for acquiring material calculation data |
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Application publication date: 20140212 |