Dear all,
I am using ‘compute msd’ command to get diffusion coefficient. What I am interested is the fourth element of msd array. Therefor, I used the following command:
group tenlipids molecule 1:1:10
compute 1 tenlipids msd
fix 1 tenlipids ave/time 1 1 5 c_1[4] file msd.dumpfile mode vector
However, it gives an error of ‘Fix ave/time compute does not calculate an array’.
By changing c_1[4] to c_1, I got a format like:
| 476235 4 |
| 1 1.22065 |
| 2 0.918748 |
| 3 1.60794 |
| 4 3.74734 |
| 476240 4 |
| 1 1.01229 |
| 2 1.13773 |
| 3 1.62627 |
| 4 3.77629 |
Is there a way by using lammps only without using matlab or c++ to post-processing the data to get the fourth array? I’m not sure why the lammps command gives error.
Thanks,
Sean!
Dear all,
I am using 'compute msd' command to get diffusion coefficient. What I am
interested is the fourth element of msd array. Therefor, I used the
following command:
group tenlipids molecule 1:1:10
compute 1 tenlipids msd
fix 1 tenlipids ave/time 1 1 5 c_1[4] file msd.dumpfile mode vector
However, it gives an error of 'Fix ave/time compute does not calculate
an array'.
By changing c_1[4] to c_1, I got a format like:
476235 4 1 1.22065 2 0.918748 3 1.60794 *4 3.74734* 476240 4 1
1.01229 2 1.13773 3 1.62627 *4 3.77629* Is there a way by using lammps
only without using matlab or c++ to post-processing the data to get the
fourth array? I'm not sure why the lammps command gives error.
you get the error because you use "mode vector". you need "mode scalar",
i.e. the default.
axel.