Hello All,
I found sth like a bug regarding the deshuffle index file. I did a simulation
using multiple cpus and -sort -shuffle options. After that I tried to use the
deshuf.ndx file to recover the original atom order for my trr file by trjconv
-n deshuf.ndx ... command. But by checking the output trr using the gmxdump, I
found the oders of x and v were deshuffled while the f oder remained unchanged.
In another word the values of forces were not consistent with those of
positions and velocities in the new trr file.
Is this a bug? And is there anyway to get the correct oder for forces also?
Thanks a lot.
Lanyuan Lu
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