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dftd4 / dftd4_vasp

dftd4 interface for the VASP quantum chemistry code.
MIT License
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VASP5.4.4 compiling with DFT-D4 #3

Closed scott-5 closed 3 years ago

scott-5 commented 3 years ago

when I compiling VASP5.4.4 compiling with DFT-D4, and so anything according README.md. But it occurs " subdftd4.F(28): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [MCTC_ENVIRONMENT] "

awvwgk commented 3 years ago

I have an issue regarding this at the main repository tracking this: https://github.com/dftd4/dftd4/issues/85

The update from version 2.5 to 3.x is a breaking API change, therefore the latest dftd4 is currently incompatible with Vasp. You can still use dftd4 2.5 with Intel 18 or older for now. Newer Intel versions 19 and newer only work with the 3.x versions of dftd4.

This repository is out of sync with the actual Vasp/dftd4 interface anyway. Not sure what the best way forward is for this issue. @f3rmion any thoughts on this?

yhzhang95 commented 3 years ago

I have tested dftd4-2.5.0 API for vasp.5.4.4 using intel compiler versions 15.0.0, 18.0.1, 19.1.3 and 2021.2.0. And only intel 18 works without any segmentation errors. Does anyone know the main reason for limiting the flexibility of dftd4 usage?

yhzhang95 commented 3 years ago

@scott-5 dftd4-2.5.0 release package does not include the MCTC_ENVIRONMENT mod file. you could download the source package and compile it with meson and ninja, and mod files will locate at ${DFTD4}/build/libdftd4.a.p and copy these mod files to your include path or release include path.

awvwgk commented 3 years ago

I have tested dftd4-2.5.0 API for vasp.5.4.4 using intel compiler versions 15.0.0, 18.0.1, 19.1.3 and 2021.2.0. And only intel 18 works without any segmentation errors. Does anyone know the main reason for limiting the flexibility of dftd4 usage?

Mainly the issue originates from a change in Intel 19, which broke both do concurrent and OMP reductions on scalars in dftd4. Resolving those issues required larger refactoring and let to version 3.

yhzhang95 commented 3 years ago

@awvwgk thanks!