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Re: [lammps-users] WARNING: More than one compute coord/atom (../compute_coord_atom.cpp:105)
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Re: [lammps-users] WARNING: More than one compute coord/atom (../compute_coord_atom.cpp:105)

From: Stefan Paquay <stefanpaquay@...24...>
Date: Fri, 14 Jul 2017 09:03:22 -0400

It probably warns because you can use one fix for multiple pairs. I'm guessing that will be faster because then you need only one neighbour list build instead of four. 

On Jul 14, 2017 11:06 AM, "Jan Fikar" <fikar@...6994...> wrote:

I'm getting four warnings as I defined four compute coord/atom. Should I just ignore it?

The goal is to calculate number of neighbors in a BCC lattice, the cutoffs are in the middle between BCC neighbor distances. The relevant code is:

variable        firstsecond equal ${a}*(1+sqrt(3)/2)/2
variable        secondthird equal ${a}*(1+sqrt(2))/2
variable        thirdfourth equal ${a}*(sqrt(11)/2+sqrt(2))/2
variable        fourthfirth equal ${a}*(sqrt(11)/2+sqrt(3))/2

compute         mycoord  alu coord/atom ${firstsecond}   #1nn bcc=8
compute         mycoord2 alu coord/atom ${secondthird}   #2nn bcc=6
compute         mycoord3 alu coord/atom ${thirdfourth}   #3nn bcc=12
compute         mycoord4 alu coord/atom ${fourthfirth}   #4nn bcc=24

compute         sumcoord  alu reduce sum c_mycoord
compute         sumcoord2 alu reduce sum c_mycoord2
compute         sumcoord3 alu reduce sum c_mycoord3
compute         sumcoord4 alu reduce sum c_mycoord4

Best regards,

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