CUDA Out of Memory with GCMC #445
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AlghamdiNada
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Hey, what is your model size, and your cutoff? This greatly influence the number of atoms that can fit on a GPU. |
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Could you please repeat your run but without changing the number of atoms in the system (i.e. always reject the GCMC steps which change the number of atoms). Let's see if the problem is with the changing atom number. |
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Hi, I am trying to run Grand Canonical Monte Carlo (GCMC) for water adsorption in silica using MACE. The issue is that I have a CUDA out of memory error after few thousands steps (~4000 with one gpu). I also tried using more than one gpu, but I still have cuda out of memory. I am using A100 GPUs 64GB.
Input
This is the input file that I am using. Note that I specify bond and angle styles as harmonic but then the coefficient is 0 in order to be able to run the MC with the water molecule, so at the end the energies that I get are only mace predicted energies.
Running environment
I used the following specifications to build lammps-mace:
When I run, I load these modules:
Error message
This is the error message that I get
I am not sure why I have cuda out of memory error although the size of my system is small, I would appreciate any insights, thanks!
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