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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: Rajesh <creativeidleminds@...24...>
Date: Thu, 24 Aug 2017 22:28:06 +0530

Dear Paquay
You are right this is the actual reason. Thank you for your response.

On Thu, Aug 24, 2017 at 10:25 PM, Stefan Paquay <stefanpaquay@...24...> wrote:
Probably it worked with fix npt because fix npt has to calculate the pressure at each time step anyway, whereas without the pressure is only calculated each time thermo output is printed.

On Thu, Aug 24, 2017 at 12:40 PM, Rajesh <creativeidleminds@...24...> wrote:
Dear all,

Thank you for your support. My issue was solved after I changed the fix print command output. I matched it with thermo output step. Now It works fine. But isnt it strange that same script worked fine with npt and not with nvt. Now it works with both. I dont know whether its a bug or not.

On Thu, Aug 24, 2017 at 8:42 PM, Stefan Paquay <stefanpaquay@...24...> wrote:
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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