[lammps-users] How can I save the results of MSD

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1

Hi, everyone,
I like to calculate the MSD of molecules in my systems.
I used compute msd and compute msd/molecule to calculate them.
However, I found that I could not save them.

I try to use “fix” like the following command, but it not works

compute calcmsd201 block201 msd
fix outmsd201 block201 ave/time 10000 1 10000 c_calcmsd201 file msd201.txt

How can I save the results of MDS?
Thanks
Houyang

2

What does "not works" mean?
Did you get an error message? Did you
read doc/Section_errors.html to see what
the error message means?

Steve

3

Hi, Steve,
I used the following command, and I got a error.

compute calcmsd201 block201 msd
fix outmsd201 block201 ave/time 10000 1 10000 c_calcmsd201 file msd201.txt
ERROR: Fix ave/time compute does not calculate a scalar

Can you tell me if something wrong in the comands of “compute” and “fix”

Thanks & Best wishes
Houyang

4

Use the mode vector option with fix ave/time and note
that you probably don't want to pass an entire array c_calcmsd201 to
fix ave/time, only specific columns of it.

The fix ave/time doc page explains all of this.

Steve

5

Thanks, Steve.
I try it one more time.
Thanks & Best wishes
Houyang