Simulator locks up

Status: Alpha

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#1 Simulator locks up

Milestone: Alpha_10-01

Status: open

Owner: nobody

Labels: Prototype 2009 (4)

Priority: 5

Updated: 2012-12-15

Created: 2010-01-23

Creator: Peter Newman

Private: No

The GROMACS simulation stage can "lock" up, being stuck and not returning to the evogrid-simulator surrounding process.

This may not be an infinite loop, some testing suggested with sufficient time this may recover and simulate the frame, or cause GROMACS to abort, which is detected by evogrid-simulator.

This seems to either be caused by randomly seeded parameters causing an impossible to resolve simulation, or by excess bond formation causing the same problem.

Future work to move from evogrid-simulator doing bond formation to GROMACS QM may mitigate this issue.

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Peter Newman - 2010-01-26

To see if this has happened to you, watch the output of top . If mdrun has an execution time of multiple minutes, then the simulator is stuck.

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Simulator locks up

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#1 Simulator locks up

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