I would like to ask for the advise for calculation of per atom correlation of stress over time and average it over all atoms at the end.

I tried some compute and also Fix ave/corrolate and fix ave/corrolate/long commands but it seems they only calculate the correlation for bulk value of variable (mine would be stress). More clearly I am interested in calculation of relaxation modulus G(t).

Should I change the code for that or there is some other way to do so? Y’all know It is not feasible to store all snapshot and post-process it.

I appreciate any comment and advise or even weblink in this matter.

I would like to ask for the advise for calculation of per atom correlation of stress over time and average it over all atoms at the end.

I tried some compute and also Fix ave/corrolate and fix ave/corrolate/long commands but it seems they only calculate the correlation for bulk value of variable (mine would be stress). More clearly I am interested in calculation of relaxation modulus G(t).

Should I change the code for that or there is some other way to do so? Y’all know It is not feasible to store all snapshot and post-process it.

I appreciate any comment and advise or even weblink in this matter.

For my purpose I want to calculate correlation of per atom stress values over time, and then calculate the ensemble average for each timestep. Fix ave/correlate do not calculate the correlation of vectors, I was asking if there is a command to do so.

I tried to extract the stress of specific atoms and use fix ave/correlate, but I didn’t succeed. I may need to make some changes to Fix ave/correlate to see if it can calculate the correlation of the vector of atom stress [{1}:{number of atoms}].