I’m performing a simulation in which I use LAMMPS to calculate the mean square displacement of some particles at certain times calculated through the logfreq3 function. This is the relevant part of the code I’m using.
group A type 1
group B type 2 # B is smaller
compute msdA A msd # default com=no and average=no so rvec(t=0) used
compute msdB B msd # default com=no and average=no so rvec(t=0) used
variable tmsd equal logfreq3(1,200,100000)
variable tLJ equal step*dt
thermo_style custom v_tLJ c_msdA c_msdB
Is there a way to make LAMMPS print the system configuration (position and velocities) only at (some of the) tmsd times?
With the dump command I can only dump periodically (the dump function expects an integer parameter) but not at the computed tmsd times which are, for example: 18.485 19.59 20.755 21.99 23.3…