|Date:||Thu, 24 Aug 2017 12:52:56 +0530|
Dear Andrew,That I did not check. I will check and inform you.On Thu, Aug 24, 2017 at 8:51 AM, Andrew Jewett <jewett@...1937...> wrote:does it happen if you comment out "fix deform" (but continue using the
On Wed, Aug 23, 2017 at 8:15 PM, Rajesh <creativeidleminds@...24...> wrote:
> Dear Andrew,
> Thank you for your response. I just changed the ensemble and got this error.
> With npt it was working but with nvt only its giving error. Earlier part
> part of the script is working fine where I have used nve and npt ensembles.
> On Thu, Aug 24, 2017 at 8:36 AM, Andrew Jewett <jewett@...1937...> wrote:
>> Sorry if I sounded dismissive in my reply. I admit didn't read your
>> post carefully enough.
>> If your problem is something related to fix deform, then it's not
>> clear if the posts on google adequately address that specific issue.
>> Nevertheless, do check out the replies to the mailing list on that
>> topic from google. Perhaps you'll figure it out.
>> If you are still stuck, and you think there could be a LAMMPS bug,
>> then prepare a simple example and post all the files. To increase the
>> chance of somebody helping, try to make the files as short and as
>> simple as possible, while still generating the error message you ran
>> However if you do figure out this issue on your own, please post a
>> reply to this thread so people can benefit from your discovery (and
>> perhaps to this thread as well:
>> On Wed, Aug 23, 2017 at 7:51 PM, Andrew Jewett <jewett@...1937...> wrote:
>> > Now is a good time for you to get acquainted with the
>> > "Section_errors.html" doc page.
>> > http://lammps.sandia.gov/doc/S
>> > 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/v
>> > 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+tallie d+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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