Workflow Online Calculation - Revision history

Chengxili at 05:50, 21 June 2021

2021-06-21T05:50:29Z

Chengxili: /* Workflow Cancellation */

2021-06-21T05:27:55Z

‎Workflow Cancellation

Chengxili: /* Data Visualization */

2021-06-21T05:27:16Z

‎Data Visualization

Chengxili: /* Data Visualization */

2021-06-21T05:26:52Z

‎Data Visualization

Chengxili: /* Workflow Status Monitoring */

2021-06-21T05:26:14Z

‎Workflow Status Monitoring

Chengxili: /* Calculation Configuration Setting */

2021-06-21T05:25:56Z

‎Calculation Configuration Setting

Chengxili: /* Input Parameter Setting */

2021-06-21T05:25:32Z

‎Input Parameter Setting

Chengxili: /* Calculation Process Design */

2021-06-21T05:24:57Z

‎Calculation Process Design

Chengxili: /* Calculation Process Design */

2021-06-21T05:24:30Z

‎Calculation Process Design

Chengxili: /* Choose System for DFT calculation */

2021-06-21T05:23:17Z

‎Choose System for DFT calculation

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 <div style="margin-left:30px;margin-right:30px">
 <font size="3" faec="TimesNewRoman">
-<p>Matgen also provides a module to run and analyze Density Functional Theory (DFT) calculations. It relies on Tianhe-2 computing cluster to run simulation jobs, so users need to [[:login|log in]] with their starlight account, [[:associate system account]] and make sure they have bought computing resources on Tianhe-2c WORK cluster before running DFT calculations through Matgen. Currently, Matgen only supports DFT calculations which run with Vienna Ab initio Simulation Package (VASP), so to use this module, users must have a valid VASP license.</p>
+<p>The Matgen platform also provides a module to run and analyze Density Functional Theory (DFT) calculations. Because the Matgen platform relies on the Tianhe-2 computing cluster to run simulation jobs, users need to log in with their Starlight account, associate their private account with a system account, and make sure they have bought computing resources on the Tianhe-2c WORK cluster before running DFT calculations. Currently, the Matgen platform only supports DFT calculations running with the Vienna Ab initio Simulation Package (VASP), and users also need to have a valid VASP license. Please click [[:here|log in] to log in. Please click [[:here]] to associate your account with the system account.</p>
-<p>This module mainly supports workflow design, workflow submission and workflow status monitoring, analyzed data visualization and workflow cancellation.</p>
+<p>This module mainly supports workflow design, workflow submission, workflow status monitoring, analyzed data visualization, and workflow cancellation.</p>
 <div>__TOC__</div>
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 = Workflow Design =
-<p>Matgen provides a whole workflow which includes Magnetic Testing, Geometry Optimization, Static Calculation, Band Structure Calculation, Density of States Calculation, and Magnetic Calculation. Users can choose any calculation to run and modify Input Files for each calculation.</p>
+<p>The Matgen platform provides a whole workflow, including Magnetic Testing, Geometry Optimization, Static Calculation, Band Structure Calculation, Density of States Calculation, and Magnetic Calculation. You can choose the calculations above to run and modify your Input Files for each calculation.</p>
 == Calculation Process Design ==
 <p>If you don't need to run all of the calculations, you can choose parts of properties for simulation by clicking the name of calculations you don’t need and delete it.</p>

@@ Line 45: / Line 45: @@
 = Workflow Cancellation =
-<p>To cancel a running workflow, users can select this workflow from the job list, and then cancel it.</p>
+<p>If you want to cancel a running workflow, you can select the specific workflow from the job list and cancel it.</p>
 [[Image:10.png|500px|frameless|center]]
 <p style="text-align:center">Pic 10 Cancel workflow: select from job list; click “X” button</p>

@@ Line 40: / Line 40: @@
 = Data Visualization =
-<p>If one of the calculations in a workflow is finished without error, you can see processed results in the job lists by clicking the <button>view</button> button.</p>
+<p>If one of the calculations in a workflow is finished without error, you can see processed results in the job lists by clicking the "view" button.</p>
 [[Image:9.png|500px|frameless|center]]
 <p style="text-align:center">Pic 9 Get data after workflow calculation: click “view” button in job lists</p>

@@ Line 40: / Line 40: @@
 = Data Visualization =
-<p>Once each calculation in a workflow is finished and there is no error in calculation, users can see results that have been processed after calculation.</p>
+<p>If one of the calculations in a workflow is finished without error, you can see processed results in the job lists by clicking the <button>view</button> button.</p>
 [[Image:9.png|500px|frameless|center]]
 <p style="text-align:center">Pic 9 Get data after workflow calculation: click “view” button in job lists</p>

@@ Line 33: / Line 33: @@
 = Workflow Status Monitoring =
-<p>After workflow submission, users will enter the job list page, and can check workflow status and status of each step in the workflow.</p>
+<p>After workflow submission, you will enter the job list page, and you can check the workflow status and the status of each step.</p>
 [[Image:7.png|500px|frameless|center]]
 <p style="text-align:center">Pic 7 Get status of each calculation in a workflow: click “refresh” button; click “W” button; click “check” button</p>

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 == Calculation Configuration Setting ==
-<p>For high-throughput jobs, users need to set calculation configurations to better run VASP. The main configuration is node number. In Matgen, users can choose node numbers less than 4 for each calculation except Band Structure Calculation.</p>
+<p>For high-throughput jobs, you need to set calculation configurations manually to run the VASP better. The main configuration is the node number. In the Matgen platform, you can choose node numbers less than 4 for each calculation except Band Structure Calculation.</p>
 [[Image:6.png|500px|frameless|center]]
 <p style="text-align:center">Pic 6 Set node number for each calculation: click “submit” button after editing input files; click “submit”; choose node number for each calculation; click submit to submit workflow</p>

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 == Input Parameter Setting ==
-<p>VASP has four input files, INCAR, KPOINTS, POSCAR and POTCAR. For INCAR, KPOINTS, and POSCAR, Matgen provides a default content so that the VASP calculation result can be more physically meaningful. Users can adjust file content directly through choosing calculation, click the file name users want to edit and modifying content on the right side. For POTCAR, as the POTCAR file can be generated by combining the POTCAR files of each element in the system together, users choose pseudopotential of each element instead of editing the whole POTCAR file.</p>
+<p>The VASP has four kinds of input files, INCAR, KPOINTS, POSCAR, and POTCAR. For INCAR, KPOINTS, and POSCAR, the Matgen platform provides default content so that the VASP calculation result can be more physically meaningful. You can adjust file content directly by choosing calculation, clicking the file name you want to edit, and modifying content on the right side. For POTCAR, because the POTCAR file can generate by combining each element of other POTCAR files in the system, you can modify the pseudopotential of each element instead of editing the whole POTCAR file.</p>
 [[Image:5.png|500px|frameless|center]]
 <p style="text-align:center">Pic 5 Edit “Geometry Optimization” input files: click “Geometry Optimization”; click “Settings”; click the file to modify; modify directly</p>

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 <p>Matgen provides a whole workflow which includes Magnetic Testing, Geometry Optimization, Static Calculation, Band Structure Calculation, Density of States Calculation, and Magnetic Calculation. Users can choose any calculation to run and modify Input Files for each calculation.</p>
 == Calculation Process Design ==
-<p>The Matgen platform provides a whole workflow, including Magnetic Testing, Geometry Optimization, Static Calculation, Band Structure Calculation, Density of States Calculation, and Magnetic Calculation. You can choose the calculations above to run and modify your Input Files for each calculation..</p>
+<p>If you don't need to run all of the calculations, you can choose parts of properties for simulation by clicking the name of calculations you don’t need and delete it.</p>
 [[Image:4.png|500px|frameless|center]]
 <p style="text-align:center">Pic 4 Delete “Magnetic Testing”: click “Magnetic Testing”; click “delete”</p>

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 <div>__TOC__</div>
-= Choose System for DFT calculation =
+= Choose System for DFT calculations =
-<p>To run DFT simulation for a particular system, users can enter this module through the“Inorganic Crystal Materials” module on the main page, and then users can search and choose the material for DFT calculation.</p>
+<p>To run a DFT simulation for a particular system, you can enter this module through the “Inorganic Crystal Materials” module on the main page, then search and choose the material for your DFT calculations.</p>
 [[Image:1.png|500px|frameless|center]]
 <p style="text-align:center">Pic 1 Enter “Inorganic Crystal Materials” module</p>