I tried to change the names of the columns with the "dump_modify dump -ID colname ID string" command. It was successfully executed in the Windows version of "LAMMPS"( "LAMMPS-64bit-Latest.exe"), but failed to execute in LINUX version of "LAMMPS"

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I tried to change the names of the columns with the “dump_modify dump -ID colname ID string” command. It was successfully executed in lammps, which is the Windows version of the software “LAMMPS-64bit-Latest.exe.” But the same command did not execute in “LAMMPS” which is installed in Linux. I tried to fix this by updating the “LAMMPS” in linux terminal but even after the update, it did not work.
ERROR message in Linux terminal

p11
p11752×27 4.35 KB

Here is the script…

units lj
atom_style ellipsoid
dimension 3
boundary p p p
region my_box block 0.0 30 0.0 30 0.0 30.0

create_box 1 my_box
create_atoms 1 random 270 18765 my_box
group lc type 1

set group lc shape 0.9 0.3 0.3
set group all quat 0.0 0.0 0.0 1.0

pair_style gayberne 1.0 1.0 3.0 4.0
pair_coeff * * 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2 4.0

comm_modify mode single vel yes #cutoff 20.0
neighbor 0.3 bin #multi
neigh_modify every 1 delay 0 check yes page 5000000 one 500000

minimize 1.0e-4 1.0e-5 1000 100000
velocity lc create 10.0 91259 loop geom

fix 1 lc langevin 10.0 10.0 1.25 84279 zero yes angmom 1.5
fix 4 all nve/asphere

compute rot lc temp/asphere dof all
compute mytemp all temp/asphere dof all

compute q all property/atom quatw quati quatj quatk
compute diameter all property/atom shapex shapey shapez

thermo_style custom step temp c_rot pe ke press density
thermo_modify temp mytemp

dump TRJ all custom 1000 test.dump id type x y z ix iy iz c_q[1] c_q[2] c_q[3] c_q[4] c_diameter[1] c_diameter[2] c_diameter[3] vx vy vz angmomx angmomy angmomz
dump_modify TRJ colname c_q[1] quatw colname c_q[2] quati colname c_q[3] quatj colname c_q[4] quatk

thermo 500

timestep 0.0001
run 100000

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Update to which version of LAMMPS?
“latest” is a very vague description. 1.2. What does a LAMMPS version mean — LAMMPS documentation

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Please check the link for windows version of LAMMPS below.
Link: https://rpm.lammps.org/windows/legacy/64bit/LAMMPS-64bit-latest.exe

4

As I mentioned, this is useless, since I don’t know when you downloaded it. Also, the path “legacy” is a hint that it is not likely the proper “latest” version. However it is trivial for you to report what exact version you have by reporting the version string as described in the LAMMPS manual.

Moreover, I clearly didn’t ask about the Windows version, but about the Linux version. The one that does not support the dump_modify command. That one is likely outdated. As can be seen from the dump_modify documentation, the “colname” feature was added in version 4 May 2022: dump_modify command — LAMMPS documentation

For future reference, please have a good look at the forum guidelines, Please Read This First: Guidelines and Suggestions for posting LAMMPS questions, if you expect more accurate and meaningful suggestions from people that are less annoyed by your lack of cooperation.

1 Like
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Thank you for your attention and kind reply with the guidelines.