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A寶祿計(jì)算銀蟲 (初入文壇)
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[交流]
Installing VASP.5.X.X.
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Build system The build system of VASP (as of versions >= 5.4.1) has the following structure: vasp.X.X.X (root directory) | --------------------------------------- | | | | arch bin build src | --------------- | | | lib parser CUDA root/ Holds the high-level makefile, and several subdirectories. root/src Holds the source files of VASP, and a low-level makefile. root/src/lib Holds the source of the VASP library (used to be vasp.X.lib), and a low-level makefile. root/src/parser Holds the source of the LOCPROJ parser (as of versions >= 5.4.4), and a low-level makefile. root/src/CUDA Holds the source of the cuda-code that will be executed on the GPU by the CUDA-C GPU port of VASP. root/arch Holds a collection of makefile.include.arch files. root/build The different versions of VASP, i.e., the standard, gamma-only, non-collinear version will be build in separate subdirectories of this directory. root/bin Here make will store the binaries. How to make VASP Copy one of the makefile.include.arch files in root/arch to root/makefile.include. Take one that most closely reflects your system (hopefully). For instance, on a linux box with the Intel Composer suite: cp arch/makefile.include.linux_intel ./makefile.include In many cases these makefile.include files will have to be adapted to the particulars of your system (see below). When you've finished setting up makefile.include, build VASP: make all This will build the standard, gamma-only, and non-collinear version of VASP one after the other. Alternatively on may build these versions individually: make std make gam make ncl To compile the CUDA-C GPU port of VASP: cp arch/makefile.include.linux_intel_cuda ./makefile.include and adapt it to the particulars of your system (see below), followed by: make gpu make gpu_ncl to built the GPU ports of the standard and non-collinear versions, respectively. |
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