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Posted: **Wed Jun 26, 2024 8:51 am**

I was running the tutorial on machine learning from the Wiki and ran into what appears to be a HDF5 bug. The code is from the latest version (as of this writing) of Vasp 6.4.3 and was the CPU version of the code. I ran the same input files using the GPU version of 6.4.3 and the code ran without error.

I have attached the input and output files below.

10000 T= 425. E= -.86561722E+02 F= -.87605981E+02 E0= -.87605981E+02 EK= 0.10443E+01 SP= 0.00E+00 SK= 0.00E+00
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: vhdf5.F at line: 114 |
| |
| HDF5 call in vhdf5.F:114 produced error: 29 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: vhdf5.F at line: 114 |
| |
| HDF5 call in vhdf5.F:114 produced error: 29 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------

Posted: **Wed Jun 26, 2024 9:49 am**

Dear paulfons,

I think you forgot to attach the files. You could also point me to the tutorial you were running, since we should have the files for that.

Kind regards,
Pedro

Posted: **Thu Jun 27, 2024 7:15 am**

I apologize for not attaching the files correctly. I have (hopefully) attached them now. The tutorial in question was e04, the first tutorial on MLFF on the Vasp Wiki. As I stated before, the CPU 6.4.3 version generated the error while the GPU 6.4.3 version did not. This may be due to some linking problem with the HDF library, but I used the same HDF5 library for both.

Posted: **Fri Jun 28, 2024 1:40 pm**

Dear paulfons,

Thank you for the files. I will look into this. Meanwhile, could you also post here the makefile.include files that you used for both compilations?

Kind regards,
Pedro

Posted: **Fri Jun 28, 2024 11:42 pm**

Here is my makefile for 6.4.3 for the CPU version.

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