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Describe the bug
If I run the same optimization with fixed atoms several times, I do not get the same results.
I want to calculate a torsion profile.
For this I rotate a bond with RDKit in 10° steps and give the calculations to xtb.
I fix the atoms that have been rotated and run a structure optimization.
In the following picture is the results of 7 runs of the same molecule with the same inputs.
Often, these results match, but sometimes they don't.
To Reproduce
Steps to reproduce the behaviour:
inputs are in the attached file
xtb input.xyz --input xtb.inp --opt --chrg 0 --uhf 0 --acc 1 --iterations 150 --gfn 2 -P 1
You sometimes need 10-40 runs for the error to occure. Somehow more likely on an intel node than on AMD.
Expected behaviour
Consistent results.
Additional context
xtb version 6.7.1 (edcfbbe) compiled by 'conda@3ef47c1a292c' on 2024-11-25
The text was updated successfully, but these errors were encountered:
Describe the bug
![Image](https://private-user-images.githubusercontent.com/194912335/408652207-e62619c2-1bcd-4d69-8e32-1c8ea4365750.png?jwt=eyJhbGciOiJIUzI1NiIsInR5cCI6IkpXVCJ9.eyJpc3MiOiJnaXRodWIuY29tIiwiYXVkIjoicmF3LmdpdGh1YnVzZXJjb250ZW50LmNvbSIsImtleSI6ImtleTUiLCJleHAiOjE3Mzg4OTI1OTgsIm5iZiI6MTczODg5MjI5OCwicGF0aCI6Ii8xOTQ5MTIzMzUvNDA4NjUyMjA3LWU2MjYxOWMyLTFiY2QtNGQ2OS04ZTMyLTFjOGVhNDM2NTc1MC5wbmc_WC1BbXotQWxnb3JpdGhtPUFXUzQtSE1BQy1TSEEyNTYmWC1BbXotQ3JlZGVudGlhbD1BS0lBVkNPRFlMU0E1M1BRSzRaQSUyRjIwMjUwMjA3JTJGdXMtZWFzdC0xJTJGczMlMkZhd3M0X3JlcXVlc3QmWC1BbXotRGF0ZT0yMDI1MDIwN1QwMTM4MThaJlgtQW16LUV4cGlyZXM9MzAwJlgtQW16LVNpZ25hdHVyZT1kZTViZmY1ZDc3MjQ3ZWI2OGZiMTMwYTgzYTY2YzdjZWU3ZjE3MDU1NmE5ZGY4NDFjODlmMjM2OTA0M2M3NGY3JlgtQW16LVNpZ25lZEhlYWRlcnM9aG9zdCJ9.mCPgbhg-fq3PI_bUzq2USxbE5yXMMRgJyQdw6eJm6YE)
If I run the same optimization with fixed atoms several times, I do not get the same results.
I want to calculate a torsion profile.
For this I rotate a bond with RDKit in 10° steps and give the calculations to xtb.
I fix the atoms that have been rotated and run a structure optimization.
In the following picture is the results of 7 runs of the same molecule with the same inputs.
Often, these results match, but sometimes they don't.
To Reproduce
Steps to reproduce the behaviour:
You sometimes need 10-40 runs for the error to occure. Somehow more likely on an intel node than on AMD.
Expected behaviour
Consistent results.
Additional context
xtb version 6.7.1 (edcfbbe) compiled by 'conda@3ef47c1a292c' on 2024-11-25
The text was updated successfully, but these errors were encountered: