Dear Lammps users,
I am seeing that a history-dependent fix command such as ‘fix ave/time’ could give something unreal value when we restart using a binary restart file. To say it more specific, I calculated msd and wrote a file using the ‘fix ave/time’. At a certain time passed (10000000 timestep), I obtained a restart file, and then resumed the simulation with it. In this case, I obtained following unrealistically huge numbers (O(12)) in the very first line of the msd-written file:
Time-averaged data for fix 4
TimeStep c_msd c_msd c_msd c_msd
10001000 5.35876e+12 100.233 89.4598 5.35876e+12
10002000 5.35876e+12 100.164 89.4114 5.35876e+12
10003000 5.35876e+12 100.207 89.5413 5.35876e+12
So, there is gap in msd value between the first and next resumed simulation. Do you have any suggestion to make it ‘seamless’?
Thanks in advance!