giving some error for calculating velocity auto correlation function(VACF)

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1

hi Sir,

I am trying to calculate vacf but give one ERROR: Invalid compute style (modify.cpp:793)… I have written this way:

compute 2 all vacf
fix 3 all ave/time 1 10 100 c_2[1] c_2[2] c_2[3] c_2[4] file vacf.dat

Is it correct way or wrong?

Regards

krishna

2

What version of LAMMPS are you using?

Ray

3

hi,

I am using 2013 version

4

2013 what month? Check this update page and see if your version has compute vacf implemented. http://lammps.sandia.gov/bug2013.html

Ray

5

Hi,

I have seen that is given “compute_vacf.cpp” but still error is giving

Regards

Krishna.

6

There are many instructions on the doc page related to this. Type “lmp_foo -h” and see if you have vacf listed under the compute section. If yes, check if you have used the correct executable. Or simply update your LAMMPS version.

Ray

7

Hi,

Ok that i will check. one more thing today i update lmp_linux, after that i run script file that one more error is showing.
1 LAMMPS (26 Jan20 2014)
2 ERROR: Illegal lattice command (…/lattice.cpp:55)

i am using : lattice none can you help me why it is showing? previous time script file is running fine. first i deleted lmp_linux than i make linux. i copy to that directory.

Regards

krishna

8

As the lattice doc page explains, the syntax is lattice none scale.
Did you specify the scale, e.g. 1.0 ?

Steve