Messages

1

General Questions and Answers / Re: CUDA error with GPU acceleration of MTP training

« on: September 9, 2024, 10:34 »

Hi Julian, hi Anders,

Thank you very much for your replies. We used version V-2023.12-SP1.

The improvements in W-2024.09 sound very interesting, we will try them as soon as possible. Thanks!

Best regards,
Nils

2

General Questions and Answers / CUDA error with GPU acceleration of MTP training

« on: September 3, 2024, 07:27 »

Hello, we are trying to use the NVIDIA GPUs (V100, A100) in our cluster to accelerate the MTP training. Unfortunately, I encounter the following error:

Code

CUDA Error: cusolverDnDgesvd failed with status 3
NL.ComputerScienceUtilities.ParallelTools.DynamicTaskScheduler.TaskExecutionError: An exception was raised while executing task "013b829c660c11ef992218c04dbe52d0".
  Traceback (most recent call last):
    File "zipdir/NL/ComputerScienceUtilities/ParallelTools/DynamicTaskScheduler.py", line 940, in __runNextTaskOnDelegatorProcess
    File "zipdir/NL/ComputerScienceUtilities/Workflow/Workflow.py", line 1193, in _runTask
    File "zipdir/NL/ComputerScienceUtilities/Workflow/Workflow.py", line 708, in run
    File "zipdir/NL/Study/MomentTensorPotential/FitMomentTensorPotential.py", line 599, in _execute
    File "build/atkpython/lib/python3.11/site-packages/scaitools/moment_tensor_potentials/training.py", line 909, in fitMTPPotential
    File "build/atkpython/lib/python3.11/site-packages/scaitools/moment_tensor_potentials/training.py", line 630, in fit_mtp_potential
    File "build/atkpython/lib/python3.11/site-packages/scaitools/moment_tensor_potentials/training.py", line 421, in solve_least_squares_problem
    File "build/atkpython/lib/python3.11/site-packages/scaitools/moment_tensor_potentials/linear_learning.py", line 55, in fit
    File "build/atkpython/lib/python3.11/site-packages/scaitools/moment_tensor_potentials/mathutil.py", line 145, in svd_least_squares
  RuntimeError: CUDA error

The documentation states that it should work with CUDA 11.8, the cluster has CUDA 11.7 and 12.2 installed and it doesn't work with any of these versions. The driver version is 555. According to the NVIDIA documentation (https://docs.nvidia.com/cuda/cusolver/index.html#cusolverdn-t-gesvd), the status message is "CUSOLVER_STATUS_ARCH_MISMATCH The device only supports compute capability 5.0 and above."

I think this is a bit odd. Does QuantumATK use CUDA functions that are not available on GPUs with a higher compute capability? Maybe I misinterpret the status message.

Thanks a lot!

Best regards,
Nils

3

General Questions and Answers / Re: Local energy in MTP calculation

« on: September 3, 2024, 07:09 »

Hi Julian,

Are there any news on this topic? We are still very much interested in using this feature.

Best regards,
Nils

4

General Questions and Answers / Re: Local energy in MTP calculation

« on: April 16, 2024, 18:14 »

Hi Julian,

Thank you for your reply. We would like to observe local relaxation events in glasses, which should become a much easier tasks if local atomic energies are known.
I think this alone is a very general idea, but I could also imagine many other use cases.

Best regards,
Nils

5

General Questions and Answers / Local energy in MTP calculation

« on: April 9, 2024, 17:43 »

Hello, in principle, machine-learned potentials can deliver site energies, i.e. the total energy can be written as a sum of atomic energies. Is it also possible using the TremoloX calculator to calculate energies of single atoms in a larger system? Thanks!