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GPU mode - GEMC simulations fail in NAMD #22

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bc118 opened this issue Jun 13, 2021 · 1 comment
Open

GPU mode - GEMC simulations fail in NAMD #22

bc118 opened this issue Jun 13, 2021 · 1 comment

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@bc118
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bc118 commented Jun 13, 2021

A bug exists when running the NAMD simulations in GPU mode with the hybrid GEMC ensemble. It is currently unclear if this is an issue with NAMD, CUDA, or a precision error since the NAMD simulations run perfectly in CPU mode. A temporary workaround when using the hybrid GEMC ensemble is to run GOMC in GPU mode and NAMD in CPU mode.

It seems to crash in both the vapor and liquid boxes.

Attached files for an example.

NAMD_CUDA_issue_6_13_21.zip
@bc118
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bc118 commented Jan 12, 2022

This issue may be due to faster-moving molecules in the vapor box, especially when the timestep is 2fs. This will need to be tested at lower timesteps to see if the issue is occurring there as well.

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