Problem orientating along x axis

[Matthew-Venables-Student]

I am trying to use HPCCS and I have tried two diffrent .pqr files, including the provided 04_1ubq_carga_4_min.pqr, but every time I try to calculate the CCS, the output file says Problem orientating along x axis and does not recognise the coordinates in the .pqr file.
This is probably a compiler issue but any help would be apparated.

[lzanotto]

Please, send me your pqr file, the information about how you are compiling HPCCS, how you are executing it, I will try to reproduce the problem.

[Matthew-Venables-Student]

I am using gcc version 14.1.0 on a unix HPC system. I have included the pqr file as text files as git hub doesn't support that file type

04_1ubq_carga_4_min(PQR).txt

UVR8_950(PQR).txt

[Matthew-Venables-Student]

Here is the output files i get when i try to run HPCCS if that helps

HPCCS_Log.txt

[lzanotto]

HPCCS is working fine, I am using the same compiler version here, your results are:

coordinate set = 0
Average (second order) TM mobility = 1.368335e-05
Inverse average (second order) # TM mobility = 7.308154e+04
Average TM cross section = 3.916983e+03
Standard deviation (percent) = 6.916257
Total number of Trajectories 10000
Number of lost trajectories = 0 = 0.00%
SummaryProgram -> UVR8_950.pqr

But I had to fix your file first, for example the column ILE A must be a single column ILEA and so on. Any problem you may have just ask me.

UVR8_950.pqr.txt

[Matthew-Venables-Student]

Thank you very much for the help with the pqr files, I am still having issues with calculations though. It says "Problem orientating along x axis," would you know what could be possibly causing this?

[lzanotto]

Please send me an email the same as in the Readme so I can check it with you.