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brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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Could you please output step 0 in dump.xyz (and movie.xyz, restart.out) ? thanks ! #186

Closed grtheaory closed 2 years ago

grtheaory commented 2 years ago

Step 0 is a frequently needed reference for batch post-processing of dump.xyz (and movie.xyz, restart.out ). Could you please output step 0? Thanks!

brucefan1983 commented 2 years ago

Thanks for this good suggestion. I will do it at some point.

brucefan1983 commented 2 years ago

This involves many regression tests so I need to do it carefully.

brucefan1983 commented 2 years ago

Actually, the best way of achieving your purpose is to use a run.in like this:

potential   potentials/tersoff/Si_Fan_2019.txt 0
velocity    1000

# just to get the initial frame here
ensemble    nve
time_step   0   # zero time step ensures that the atoms will not move during this NVE run
neighbor    off
dump_exyz   1 0 0
run         1

# your other simulations
ensemble    npt_ber 1000 1000 100 0 0 0 53.4059 53.4059 53.4059 2000
time_step   1
neighbor    off
dump_exyz   10 0 0
run         100

So there is no need to change the source code of GPUMD.