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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: Stefan Paquay <stefanpaquay@...24...>
Date: Thu, 24 Aug 2017 11:12:05 -0400

Well, in that case it is important for you to figure out what exactly is different between the two scripts. From the sound of it, you are using a fix that wants a pressure somewhere but it is not being calculated, but it is impossible to say without an input script.

On Thu, Aug 24, 2017 at 3:22 AM, Rajesh <creativeidleminds@...24...> wrote:
Dear Andrew
I checked with fix deform command removed but I am getting same error again. That means its not with fix deform command. But the same script is working fine with npt ensemble.

On Thu, Aug 24, 2017 at 8:52 AM, Rajesh <creativeidleminds@...24...> wrote:
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
NVT ensemble)?

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
>> into.
>>
>> 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:
>> http://lammps.sandia.gov/threads/msg12905.html)
>>
>> Cheers
>>
>> Andrew

>>
>>
>>
>> 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/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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>> >>
>
>



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