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Re: [lammps-users] Virial was not tallied on needed timestep ..(compute pressure.cpp:223)
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Re: [lammps-users] Virial was not tallied on needed timestep ..(compute pressure.cpp:223)


From: Andrew Jewett <jewett@...1937...>
Date: Wed, 23 Aug 2017 19:51:30 -0700

Now is a good time for you to get acquainted with the
"Section_errors.html" doc page.
http://lammps.sandia.gov/doc/Section_errors.html

Whenever you run into a LAMMPS error message, check that page first.  It says:

"You are using a thermo keyword that requires potentials to have
tallied the virial, but they didn’t on this timestep. See the variable
doc page for ideas on how to make this work."

(which is located here: http://lammps.sandia.gov/doc/variable.html)

Also, for more detailed discussion, there have been a number of posts
on the mailing list about this error.  Google is your friend here:
https://www.google.com/search?q=lammps+Virial+was+not+tallied+on+needed+timestep&oq=lammps+Virial+was+not+tallied+on+needed+timestep

Cheers

Andrew

On Wed, Aug 23, 2017 at 6:29 PM, Rajesh <creativeidleminds@...24...> wrote:
> Dear lammps user
> While simulating a polymer I get this error with nvt ensemble while
> deforming the simulation box using fix fix deform. Earlier I tried with NPT,
> with npt it was fine. What is the solution?
>
> Thanks
>
> Rajesh
>
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