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Re: [lammps-users] partial force in virial
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Re: [lammps-users] partial force in virial

From: Abolfazl Musavi <ab.musavi1990@...24...>
Date: Tue, 5 Dec 2017 13:24:29 +0330


Sorry for that. I mean the manual section for compute pressure command ( where it is written:

"where r_i and f_i are the position and force vector of atom i". It seems that fi is the "total force" on atom i.

while in the reference paper (Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009)) it is told:
P=NkBT/V+<W>/3V                                             (1)
W(rN)=sum_n(sum_i_1_N(r_in.F'in))            (25)
"F'in is not the total force on an atom but rather the partial force ".

Is the lammps method of calculating pressure according to eq.25? If yes, why the forces are total in the manual and partial in the paper?
thanks for any help to solve my confusion.


On 5 December 2017 at 05:48, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Mon, Dec 4, 2017 at 9:08 PM, Abolfazl Musavi <ab.musavi1990@...24...> wrote:
Hello everyone

According to the reference of compute pressure command (Thompson et al. 2009), the virial term could be calculated with eq.25 (the atom form:
W=sum_n sum_i(r_in.F'_in)[i=1:N]
in which the "F'in is not the total force on an atom but rather the partial force". But, I could not see in the corresponding section of manual mentioning that the forces are "partial". (W=sum_i(r_i.f_i) [i=1:N')]

​the LAMMPS manual has over 2000 pages. would you mind being a little more precise than "the corresponding section"?​



could anyone explain this discrepancy for me please?

thank you in advance for your time

best regards

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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.