SimTK: OpenMM Zephyr: [#793] Disallow unusable step sizes and catch more error conditions

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Date:
2009-04-22 15:02

Priority:
3

State:
Open

Submitted by:
Christopher Bruns (cmbruns)

Assigned to:
Nobody (None)

Summary:
Disallow unusable step sizes and catch more error conditions

Detailed description
From report by Jeanette Schmidt: ***************************************** 3) I changed a bunch of parameters -- when I set the ps/step to 0.02 I got tons of error messages -- at the end I get the pop up telling me that the simulation is complete and to look for my trajectory file. QUESTION: Do you (does Zephyr) know that there were error messages? ***************************************** 1) Probably step sizes above 0.002 should not be permitted. 2) Zephyr should probably notice whatever errors come up in this situation. It might be helpful to attach the associated zephyr.log file to this issue report.
From report by Jeanette Schmidt: ***************************************** 3) I changed a bunch of parameters -- when I set the ps/step to 0.02 I got tons of error messages -- at the end I get the pop up telling me that the simulation is complete and to look for my trajectory file. QUESTION: Do you (does Zephyr) know that there were error messages? ***************************************** 1) Probably step sizes above 0.002 should not be permitted. 2) Zephyr should probably notice whatever errors come up in this situation. It might be helpful to attach the associated zephyr.log file to this issue report.

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