It's hard (for me at least) to tell what went wrong from that error
message. Perhaps you can try restarting the simulation using another
There is a "read_dump" command
Try creating a new data file using "read_restart", "write_data" and
then use "read_data" to load it:
(don't use restart2data)
If you are really desperate, try the "dump2data.py" script (attached)
dump2data -last old_file.data < dump_file > new_file.data
This is a slow script and it is not fully tested. I have not tested
it with triclinic or 2D data, but I'm using it for my own simulations.
(I've had trouble with restart files in the past, so I was looking
for an alternative.)
There's probably a way to do this using pizza.py as well.
There are several ways to do this. I just wanted a one-line bash
command that would extract coordinates from a dump file and create a
-- documentation for dump2data.py --
With "dump2data.py" you can select which snapshot you want to read from using
(or use "-last" for the last frame)
You can center the coordinate data using
(There is also a "-scale X" command, but it is not well tested.)
The atom style is "full" by default. You can change this using (for example),
(I have not yet tested hybrid styles, but I hope they work.
Surround them in quotes, such as "hybrid dipole ellipsoid")
You can output to XYZ format or raw coordinate data format using
"-xyz" or "-raw".
If you want to create multiple data files at regular time intervals use:
dump2data.py -interval 20000 old_file.data < dump_file
(I think) this will generate a series of files named
with the coordinates extracted from frames whose timestep is a
multiple of 20000.
If you need the velocities, then they must be present in your dump
file, and there must also be a "Velocities" section in the data file
This is experimental software, so don't use this software unless you
have no other options. Try using "read_dump" or
Somebody will probably have replied to your post by the time I finish
dump2data.py (57.1 KB)