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Re: [lammps-users] Setting per-atom masses with fix property/atom rmass
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Re: [lammps-users] Setting per-atom masses with fix property/atom rmass


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 28 Jun 2017 06:09:48 -0400



On Tue, Jun 27, 2017 at 9:16 PM, Joshua Moore <jdmoore@...2174....> wrote:
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.

 

Thank you.

Josh


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.