Problems running VASP: crashes, internal errors, "wrong" results.
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thibautvery
- Newbie
- Posts: 8
- Joined: Fri Mar 24, 2017 4:02 pm
#1
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by thibautvery » Fri Nov 08, 2024 9:30 am
Hello,
During a SCPC computation with VASP 6.4.3 compiled with:
- makefile.include.nvhpc_ompi_mkl_omp_acc
- nvidia-compilers/24.3
- cuda/12.2.0
- openmpi/4.1.5-cuda
- intel-mkl/2020.4
we have a GPU error:
FATAL ERROR: data in PRESENT clause was not found on device 4: name=cvd(:) host:0x1fc2e520
file:vasp.6.4.3_v100/build/std/pot.f90 pothar line:1357
I quickly checked the code and I did not find a place where the variable CVD have been copied or created on GPU.
Best regards
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henrique_miranda
- Global Moderator
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Contact:
#2
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by henrique_miranda » Fri Nov 08, 2024 9:44 am
Thank you for your bug report, we will look into it!
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thibautvery
- Newbie
- Posts: 8
- Joined: Fri Mar 24, 2017 4:02 pm
#3
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by thibautvery » Mon Nov 18, 2024 3:31 pm
Do you know if a previous version of the code is working?
We have a user who needs it.
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henrique_miranda
- Global Moderator
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- Joined: Mon Nov 04, 2019 12:41 pm
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Contact:
#4
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by henrique_miranda » Mon Nov 18, 2024 6:12 pm
The easiest solution would be to use a CPU-only version.
That should work without problem.
As for the bug in the GPU version, we will look into it and get back to you ASAP