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Issues with H200 #72

@dahaiai

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@dahaiai

I use H200, have problems:
Launching AI2BMD with Docker: docker run -w /mnt/applications/ai2bmd --gpus all --rm -v /applications/ai2bmd:/mnt/applications/ai2bmd -v /applications/ai2bmd/chig_preprocessed:/mnt/applications/ai2bmd/chig_preprocessed ghcr.io/microsoft/ai2bmd:latest python -u /ai2bmd/main.py --prot-file /mnt/applications/ai2bmd/chig.pdb --preeq-steps 0 --sim-steps 1000 --record-per-steps 1 --base-dir /mnt/applications/ai2bmd
DeviceStrategy: setting strategy to [small-molecule / combined]
Preprocessing step already done, skip...
run_preprocess takes 0.002457857131958008 seconds
Loading models...
Start simulation for 1000 steps
Step 0: Epot = -129456.758eV Ekin = 688.941eV Etot = -128767.817eV
Step 1: Epot = -129495.330eV Ekin = 724.111eV Etot = -128771.219eV
/entry_point.sh: line 13: 314 Illegal instruction (core dumped) "$@"

when i use whithout gpus,it can run. command:sudo ./ai2bmd --prot-file chig.pdb --preprocess-dir chig_preprocessed --preeq-steps 0 --sim-steps 1000 --record-per-steps 1 --gpus none

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