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Attempted to delete molecule X of species 2 but the molecule energy is too high
- jshah
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6 years 6 months ago #420
by jshah
Sarah,
We are trying to trace the issue, and hence the delay. I have not been able to reproduce your error reported in the very first message. However, I do receive the error message for a different molecule and MC step. I see that the error occurred at step 41416. Could you rerun the code with Ncoord_Freq set to 41415 and send me the XYZ file that is produced just before the error? Thanks.
Also, let us know which the compiler that you used.
Thanks!
We are trying to trace the issue, and hence the delay. I have not been able to reproduce your error reported in the very first message. However, I do receive the error message for a different molecule and MC step. I see that the error occurred at step 41416. Could you rerun the code with Ncoord_Freq set to 41415 and send me the XYZ file that is produced just before the error? Thanks.
Also, let us know which the compiler that you used.
Thanks!
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- sarvelos
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6 years 6 months ago #422
by jshah
Sarah,
We have traced the origin of the error. Please update the source code by replacing minimum_image_separation.f90 with the attached routine. Once the code is recompiled and run, please let us know if there is any error. I have run the simulation for 300 K MC steps without the error message.
We have traced the origin of the error. Please update the source code by replacing minimum_image_separation.f90 with the attached routine. Once the code is recompiled and run, please let us know if there is any error. I have run the simulation for 300 K MC steps without the error message.
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- sarvelos
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6 years 6 months ago #423
by sarvelos
Today I was able to perform simulations not only in DDR but in other zeolites with different angles of 90. The simulations with some structures still continue with the error, but now as I know the origin (minimum_image_separation.f90) I will study the change you make and adapt to the others crystals.
I am extremely grateful to our attention!
Sarah
I am extremely grateful to our attention!
Sarah
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- jshah
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6 years 6 months ago - 6 years 6 months ago #424
by jshah
Sarah,
We are happy that many of the simulations are working now, especially for non-orthogonal zeolites. Do you still see the error "attempting to delete molecule that with high energy?". If you resolve the errors by modifying the code, do send us the bug-fix, and update the thread.
We are happy that many of the simulations are working now, especially for non-orthogonal zeolites. Do you still see the error "attempting to delete molecule that with high energy?". If you resolve the errors by modifying the code, do send us the bug-fix, and update the thread.
Last Edit: 6 years 6 months ago by jshah.
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