Dear GMX users,
I want to study the diffusion of methanol in MFI Zeolite. I want to study the ballistic motion then I have to save the trajectory of Methanol at a very small number of steps (e.g., nstxout = 200).
However, when I want to plot the MSD using gmx MSD for (nstxout = 200 ) for a 50 ps NVT run , it shows this error:
Standard library logic error (bug):
(exception type: St12length_error)
vector::_M_default_append
This error exists till nstxout = 5000. After 5000 the msd is plotted without any error. Could you please tell me what the problem is?
gmx version is: 2022
[nvt.mdp|attachment]
I have attached the nvt.mdp file here.
nvt.mdp (2.4 KB)