Universal installation method for VASP software in different supercomputing clusters

An installation method and cluster technology, applied in software deployment, software maintenance/management, energy-saving computing, etc., can solve problems such as cumbersome, complex and changeable software environments, and achieve the effects of saving deployment time, wide application prospects, and simplifying installation and compilation

Active Publication Date: 2020-10-30
SUZHOU LANGCHAO INTELLIGENT TECH CO LTD
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  • Summary
  • Abstract
  • Description
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  • Application Information

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Problems solved by technology

And the realization of some functions of the VASP software itself also requires additional compilation and installation of other third-party software
According to the above analysis, there are many types of hardware architectures and complex and changeable software environments, which lead to the compilation, installation and optimization of VASP software in different types of supercomputing clusters, which is too cumbersome for users who lack computer-related knowledge

Method used

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  • Universal installation method for VASP software in different supercomputing clusters
  • Universal installation method for VASP software in different supercomputing clusters

Examples

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Embodiment 1

[0058] Such as figure 1 As shown, the present invention provides a general installation method for realizing VASP software in different supercomputing clusters, comprising the following steps:

[0059]S1. Check the hardware architecture of the supercomputing cluster, search for the CPU processor type and version, judge whether the GPU device can be searched, and feed back the searched hardware architecture information to the front-end user;

[0060] S2. Detect the software environment of the supercomputing cluster, search for the compilers, math libraries and MPI parallel software installed in the current supercomputing cluster, and record their respective installation paths;

[0061] S3. Configure the compiler, compile the installed MPI parallel software through the compiler, then select the math library to compile according to the compiler, and add the compiled math library path;

[0062] S4. Configure the third-party function library and Wannier function tools through the ...

Embodiment 2

[0065] Such as figure 2 As shown, the present invention provides a general installation method for realizing VASP software in different supercomputing clusters, comprising the following steps:

[0066] S1. Check the hardware architecture of the supercomputing cluster, search for the CPU processor type and version, judge whether the GPU device can be searched, and feed back the searched hardware architecture information to the front-end user; the specific steps are as follows:

[0067] S11. Automatically search for CPU processor type and version; the CPU processor type includes Intel series and AMD series;

[0068] S12. Automatically search and determine whether the GPU device information of the supercomputing cluster can be searched, including the number of GPU graphics cards and the computing power of each graphics card; the GPU processor type is Nvidia series;

[0069] S13. Feedback the searched hardware architecture information to the front-end user;

[0070] S2. Detect ...

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Abstract

The invention provides a universal installation method for VASP software in different supercomputing clusters, which comprises the following steps: checking a hardware architecture of a supercomputingcluster, searching a CPU processor type, a version and GPU equipment, and feeding back searched hardware architecture information to a front-end user; detecting a software environment of the supercomputing cluster, searching compilers, mathematical libraries and MPI parallel software installed in the current supercomputing cluster, and recording respective installation paths of the compilers, themathematical libraries and the MPI parallel software; configuring a compiler, compiling installed MPI parallel software through the compiler, and then selecting a mathematical library according to the compiler for compiling and path adding; configuring a third-party function library and a wannier function tool through a compiler, and adding respective pre-compilation options and mathematical library paths; and compiling the VASP of the CPU version when the GPU equipment is not detected by the supercomputing cluster, and compiling the VASP of the GPU version when the GPU equipment is detectedby the supercomputing cluster.

Description

technical field [0001] The invention belongs to the technical field of cluster products, and in particular relates to a general installation method of VASP software in different supercomputing clusters. Background technique [0002] The microscopic research method in the field of material science adopts density functional theory based on first-principle calculations. The VASP (Vienna Ab-initio Simulation Package) software is an application software based on density functional theory in the field of material science. The software has powerful functions and stable performance. , most supercomputing centers use this VASP software. [0003] At the same time, the cluster configurations of major supercomputing centers around the world vary greatly. In particular, there are many types and types of CPU processors, and there are many computer architectures. Each company will derive a corresponding software environment according to its own hardware architecture characteristics, includ...

Claims

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Application Information

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IPC IPC(8): G06F8/61G06F8/41G06F8/71G06F8/76
CPCG06F8/61G06F8/76G06F8/71G06F8/41Y02D10/00
Inventor 王倩刘羽
Owner SUZHOU LANGCHAO INTELLIGENT TECH CO LTD
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