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


From: Jan Fikar <fikar@...6994...>
Date: Fri, 14 Jul 2017 10:46:44 +0200

Hello,

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,
Jan