Detailed description |
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Running a large system (180k atoms) causes OpenMM to crash on a S1070 server, and an earlier bug report was filed (https://simtk.org/tracker/?func=detail&atid=435&aid=896&group_id=161). Even after updating the driver and applying the patch Peter mentioned, the problem is not solved, the simulation crashes. This is itself is a problem, but I realize that this is still in active development. Whats more of an issue is that all further OpenMM jobs, however small, refuse to run on this device after the first crash, though the device itself is OK (all CUDA examples can run on this device, but not the OpenMM MD code itself, or even the OpenMM CUDA tests). This requires me to reload the driver module each time to get the OpenMM code working again. |
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