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Merge pull request NREL#718 from NREL/tayloraubry-vasp-module-updates
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Update vasp.md
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yandthj authored Dec 18, 2024
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Expand Up @@ -49,23 +49,18 @@ NREL offers modules for VASP 5 and VASP 6 on CPUs as well as GPUs on certain sys

#### CPU

There are several modules for CPU builds of VASP 5 and VASP 6. As of 08/09/2024 we have released new modules for VASP on Kestrel CPUs:
There are several modules for CPU builds of VASP 5 and VASP 6.

```
CPU $ module avail vasp
------------ /nopt/nrel/apps/cpu_stack/modules/default/application -------------
#new modules:
vasp/5.4.4+tpc vasp/6.3.2_openMP+tpc vasp/6.4.2_openMP+tpc
vasp/5.4.4_base vasp/6.3.2_openMP vasp/6.4.2_openMP
# Legacy modules will be removed during system time in December!
vasp/5.4.4 vasp/6.3.2 vasp/6.4.2 (D)
------------- /nopt/nrel/apps/cpu_stack/modules/default/application -------------
vasp/5.4.4+tpc vasp/6.3.2_openMP+tpc vasp/6.4.2_openMP+tpc
vasp/5.4.4 vasp/6.3.2_openMP vasp/6.4.2_openMP (D)
```

What’s new:
Notes:

* New modules have been rebuilt with the latest Cray Programming Environment (cpe23), updated compilers, and math libraries.
* These modules have been built with the latest Cray Programming Environment (cpe23), updated compilers, and math libraries.
* OpenMP capability has been added to VASP 6 builds.
* Modules that include third-party codes (e.g., libXC, libBEEF, VTST tools, and VASPsol) are now denoted with +tpc. Use `module show vasp/<version>` to see details of a specific version.

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