trajectory file "dump.xyz" fails to include initial model.xyz as a start.

[Yanzhou-Wang]

Initial structure (model.xyz as one of inputs of GPUMD) is missing in trajectory file, but it is beneficial if it was output to dump.xyz as first frame, as it usually serves as a primary reference of trajectory for MD users.

[brucefan1983]

I have checked the possibility of dumping the initial frame, but it seems to be not trivial. The measurement part is at the end of a step, after integration.

I suggest an alternative if one really wants to have the initial frame to be dumped out:

# just get the initial frame
ensemble nve
time_step 0 # this and NVE make sure that the system is not disturbed
dump_exyz 1
run 1

# now do the real work