Since updating to version 1.0, PyRx frequently crashes after a Vina or Autodock docking run has completed and I click on the table in the Analyze Results tab. Is there a log somewhere that would tell me what is causing this to happen?
Also, would it be possible to have PyRx write the results CSV to disk after each ligand has finished, since the table is lost when PyRx crashes?
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Thank you for the message. Is it happening with a particular protein or does it always crash? You can remove .PyRx_workspace\update from your home folder to go back to version 0.9.9. Unless there is a problem with the hardware, PyRx is supposed to print an error message.
Another thing to try is to rename .PyRx_workspace folder or use Edit>Preferences... and change Workspace folder to a new folder. Perhaps there are too many file in your existing workspace which might cause it to ran out of memory.
Thanks for the quick response Sarkis. I have been using a particular protein lately, but I think it was crashing with another protein too.
Will try your suggestions. When you say "too many file in your existing workspace which might cause it to ran out of memory", would 2,500 files be enough to cause such problems?
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Thanks for this additional info Stephen. 2,500 files are fine. PyRx can handle it and if there is anything wrong it would print an error message. Can you please zip your .PyRx_workspace folder and send it to me. I will try to run a Vina docking and see if I can reproduce this in my end.
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Since updating to version 1.0, PyRx frequently crashes after a Vina or Autodock docking run has completed and I click on the table in the Analyze Results tab. Is there a log somewhere that would tell me what is causing this to happen?
Also, would it be possible to have PyRx write the results CSV to disk after each ligand has finished, since the table is lost when PyRx crashes?
Thank you for the message. Is it happening with a particular protein or does it always crash? You can remove .PyRx_workspace\update from your home folder to go back to version 0.9.9. Unless there is a problem with the hardware, PyRx is supposed to print an error message.
Another thing to try is to rename .PyRx_workspace folder or use Edit>Preferences... and change Workspace folder to a new folder. Perhaps there are too many file in your existing workspace which might cause it to ran out of memory.
Thanks for the quick response Sarkis. I have been using a particular protein lately, but I think it was crashing with another protein too.
Will try your suggestions. When you say "too many file in your existing workspace which might cause it to ran out of memory", would 2,500 files be enough to cause such problems?
Thanks for this additional info Stephen. 2,500 files are fine. PyRx can handle it and if there is anything wrong it would print an error message. Can you please zip your .PyRx_workspace folder and send it to me. I will try to run a Vina docking and see if I can reproduce this in my end.
Hi Sarkis
The ZIP of my workspace folder is 154 MB. How do you suggest I send that? Are you on Globus?
Regards, Stephen
Last edit: Stephen Haines 2022-12-14