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technical:recipes:vasp-6-darwin [2021-02-15 11:55] – frey | technical:recipes:vasp-6-darwin [2021-02-16 10:00] (current) – [Runtime environment] anita | ||
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====== Building VASP 6 on Caviness/ | ====== Building VASP 6 on Caviness/ | ||
- | Over the years the VASP build system has changed significantly. | + | Over the years the VASP build system has changed significantly. |
The build procedure outlined herein uses Open MPI on top of the Intel compiler suite in conjunction with CUDA 11 with the target executable destined for use on Volta- and Turing-generation NVIDIA devices. | The build procedure outlined herein uses Open MPI on top of the Intel compiler suite in conjunction with CUDA 11 with the target executable destined for use on Volta- and Turing-generation NVIDIA devices. | ||
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To begin, choose a directory in which the VASP version(s) will be built and installed. | To begin, choose a directory in which the VASP version(s) will be built and installed. | ||
<code bash> | <code bash> | ||
- | [user@login00.darwin ~]$ export | + | [user@login00.darwin ~]$ VASP_BASEDIR=~/ |
[user@login00.darwin ~]$ VASP_BASEDIR_PRIVS=0700 | [user@login00.darwin ~]$ VASP_BASEDIR_PRIVS=0700 | ||
</ | </ | ||
If you are managing VASP software for your entire workgroup, you could instead use | If you are managing VASP software for your entire workgroup, you could instead use | ||
<code bash> | <code bash> | ||
- | [user@login00.darwin ~]$ export | + | [user@login00.darwin ~]$ VASP_BASEDIR=" |
[user@login00.darwin ~]$ VASP_BASEDIR_PRIVS=2770 | [user@login00.darwin ~]$ VASP_BASEDIR_PRIVS=2770 | ||
</ | </ | ||
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==== Build Environment ==== | ==== Build Environment ==== | ||
- | The '' | + | The '' |
<code bash> | <code bash> | ||
[user@login00.darwin src]$ vpkg_rollback all | [user@login00.darwin src]$ vpkg_rollback all | ||
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</ | </ | ||
- | The '' | + | The '' |
The '' | The '' | ||
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[user@login00.darwin ~]$ VALET_PKG_DIR=~/ | [user@login00.darwin ~]$ VALET_PKG_DIR=~/ | ||
</ | </ | ||
- | versus an installation made for an entire workgroup, which would store package definition files in '' | + | versus an installation made for an entire workgroup, which would store the VALET package definition files in '' |
<code bash> | <code bash> | ||
[user@login00.darwin ~]$ VALET_PKG_DIR=" | [user@login00.darwin ~]$ VALET_PKG_DIR=" | ||
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It is a good idea to specify which version definition should act as the default. | It is a good idea to specify which version definition should act as the default. | ||
- | <file vasp.vpkg_yaml> | + | |
+ | < | ||
vasp: | vasp: | ||
prefix: / | prefix: / | ||
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- cuda/11.1.1 | - cuda/11.1.1 | ||
</ | </ | ||
+ | |||
saved at '' | saved at '' | ||
==== Checking the definition file ==== | ==== Checking the definition file ==== | ||
- | The package definition file can be syntax-checked: | + | The package definition file can be checked |
<code bash> | <code bash> | ||
[user@login00.darwin ~]$ vpkg_check " | [user@login00.darwin ~]$ vpkg_check " | ||
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</ | </ | ||
The file had no errors in its YAML syntax. | The file had no errors in its YAML syntax. | ||
+ | |||
+ | ==== Runtime environment ==== | ||
+ | |||
+ | To load **vasp** 6.1.0 into the runtime environment, | ||
+ | <code bash> | ||
+ | [user@login00.darwin ~]$ vpkg_require vasp/6.1.0 | ||
+ | Adding dependency `intel/ | ||
+ | Adding dependency `openmpi/ | ||
+ | Adding dependency `cuda/ | ||
+ | Adding package `vasp/ | ||
+ | [user@login00.darwin ~]$ which vasp_std | ||
+ | ~/ | ||
+ | </ | ||
+ | The '' | ||