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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 13:53:04 -0400

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.

On Wed, Jun 28, 2017 at 6:09 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
>
>
> On Tue, Jun 27, 2017 at 9:16 PM, Joshua Moore <jdmoore@...1442...> 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@...24...  http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.



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