Index exceeds matrix dimensions in polymer crystal prediction simulation

[Tianyi Ma]

Dear Administrator,

I am a PhD student studying polymer crystals at ICCAS. We have tried some predictive simulations of polymer crystals using GULP, including PVDF, PE, PP, etc. We modified and attempted the polymer examples in the example folder. However, no matter which polymer we used, we encountered such an error sometimes: after running for several generations, it would prompt that the index exceeded the matrix and terminate USPEX. We changed some parameters and restarted the process but still got this error. I would like to know what modifications I can make to avoid this error. I also hope you can tell me what the main reason for our error is. Thank you very much for your help.

Below are some errors of PP in generation 17. The system is in Chinese, so we have done some translation. 

...

Structure 29 generated by mutation.

Index exceeds matrix dimensions.

Error in move_all_mol_Mutation (line 22).

Error in Mutation_110 (line 33). 

Error in SoftModeMutation_110 (line 120). 

Error in EA_110 (line 59). 

Error in Start (line 64). 

Error in USPEX (line 39). 

MATLAB: badsubscript.

This is the original error in chineses：

Structure 29  generated by mutation
索引超出矩阵维度。
出错 move_all_mol_Mutation (line 22)
出错 Mutation_110 (line 33)
出错 SoftModeMutation_110 (line 120)
出错 EA_110 (line 59)
出错 Start (line 64)
出错 USPEX (line 39)
MATLAB:badsubscript

Finally, I used the input and MOL_1 files. Sincere thanks for your help and guidance.

Sincerely