Setting per-atom masses with fix property/atom rmass

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1

Hello,

When using fix/property rmass to set a per-atom mass, do the per-type masses still need to be initialized first?

For example, from the the manual, with (using full atom_style)

fix Isotopes all property/atom rmass ghost yes
read_data tip4p-isotopes.data fix Isotopes NULL Isotopes

I get “ERROR: Not all per-type masses are set” unless I also set the per-type masses before using fix property/atom rmass.

Thank you.

Josh
2

Hello,

When using fix/property rmass to set a per-atom mass, do the per-type
masses still need to be initialized first?

For example, from the the manual, with (using full atom_style)

fix Isotopes all property/atom rmass ghost yes
read_data tip4p-isotopes.data fix Isotopes NULL Isotopes

I get "ERROR: Not all per-type masses are set" unless I also set the
per-type masses before using fix property/atom rmass.

you will get that error message depending on certain constructs in other
parts of your input, that you are not showing here.
not all of the features in LAMMPS support per-atom masses and some that do,
still have checks in place from the time where only per-type masses were
available.

axel.

3

Thanks.

4

FYI, i've looked into those cases, and found a straightforward way to
move the test for using per-atom masses inside the per-type mass
check. this should make it into the next LAMMPS patch, to be released
in a week or two.

axel.