WARNING: One or more atoms are time integrated more than once

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1

This is my new command,

fix fxnvt notCO nvt temp 340.0 340.0 0.1
fix rigid CO rigid/nvt group 1 CO temp 340 340 1

I have a question, as you see above, I want to perform an NVT ensemble for my simulation box.

Will it be possible to do it by prior two commands?

Because, I remembered that you said that it is not an NVT ensemble when you use rigid/nvt. Am I right?

2

This is my new command,

    fix fxnvt notCO nvt temp 340.0
340.0 0.1

    fix rigid CO rigid/nvt group 1 CO
temp 340 340 1

I have a question, as you see above, I want to perform an NVT ensemble for
my simulation box.

Will it be possible to do it by prior two commands?

that is easy to test for and to find out. this is the lammps-*users*
mailing list and not the lammps-*input-file-approval* list. it is
*your* job to verify whether something works or not.

Because, I remembered that you said that it is not an NVT ensemble when you
use rigid/nvt. Am I right?

you are quoting me out of context and thus you are likely quoting me
wrong. but i can't know.

3

Okayyyyyyyyyy, it is my jobbb. you are right.

4

You left out this:

group notCO subtract all CO

("notCO" is the name of a group which you create with this command.) See:
http://lammps.sandia.gov/doc/group.html

Andrew

This is my new command,

    fix fxnvt notCO nvt temp 340.0
340.0 0.1
    fix rigid CO rigid/nvt group 1 CO
temp 340 340 1

Cheers
Andrew

5

Dear Andrew,

Thank you for correcting my post. I forgot to add the group command,