[lammps-users] Getting computes to work for dump code

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1

Hi,
  I'm trying to create my own dump routine for Lammps. I had managed to
get it working with the 5Oct07 version of lamps, but I'm having problems
with the new compute styles in the 22Jan08 version.

I have the following 3 computes (code taken from the 5Oct07 version).

add_compute(0,"epair/atom",NULL,NULL);
add_compute(1,"ke/atom",NULL,NULL);
add_compute(2,"sum/atom","1_epair/atom","1_ke/atom");

For the 22Jan08 code I figured I needed to change the "epair/atom" to
"pe/atom" and "sum/atom" to "sum", but if I do this:

add_compute(0,"pe/atom",NULL,NULL);
add_compute(1,"ke/atom",NULL,NULL);
add_compute(2,"sum","1_pe/atom","1_ke/atom");

The code complains at run time for the first compute that the "Compute
ID must be alphanumeric or underscore characters". Presumably it's
complaining about the "/" in the compute style name; it's fine if I
change it to just "pe", but then complains about the "ke/atom" one.

How can I get my computes to work please?

Cheers,
  Duncan

2

The dump style you create has to be 'epair/atom'.
But the dump ID cannot have a '/' char in it,
only alphanumeric and underscores. So set
the ID to something else.

Also, there is no compute sum/atom in the
current version. It's unneeded since a variable
can perform a sum (or whatever).

You are aware that you can use dump custom and
dump out pe/atom, ke/atom, etc w/out writing
any code?

Steve