Hello Everyone,
I am trying to read in molecule-data via the molecule-command to my (otherwise working) lammps program.
So I do:
molecule IDF molecule1.txt
and I get: Unknown section in molecule file (…/molecule.cpp:580)
which is:
#IDF
39 atoms
Coords # ID, xyz
1 0 0 0
2 2 0 0
3 2 -2 0
4 2 2 0
5 2.9999 0 -1.732
6 4.9999 0 -1.732
7 4.9999 0 -2.732
8 6.8888 0 0
9 6.8888 0 2
10 8.8888 0 0
11 9.7777 0 -1.732
12 9.7777 0 1.732
13 -2 0 0
14 -2 -2 0
15 -2 0 2
16 -2.9999 1.732 0
17 -4.9999 1.732 0
18 -4.9999 2.732 0
19 -6.8888 0 0
20 -6.8888 -2 0
21 -8.8888 0 0
22 -9.7777 1.732 0
23 -9.7777 -1.732 0
24 0 0 2
25 0 2 2
26 2 0 2
27 0 -1.732 2.9999
28 0 -1.732 4.9999
29 0 -2.732 4.9999
30 0 0 6.8888
31 0 2 6.8888
32 0 0 8.8888
33 0 -1.732 9.7777
34 0 1.732 9.7777
35 0 2 0
36 -2 2 0
37 0 2 -2
38 0 4.9999 1.732
39 0 6.9999 1.732
Types #number, type
1 1
2 1
3 2
4 2
5 3
.
.
.
39 2
I figured that it is because of the Coords section (this is why I shortened the Types section) but I really do not get what is wrong about that. Even if I take the dimer molecule file from the deposit example I get this error.
I am working on a Windows machine, could that have anything to do with this problem?
Thanks for your time and Help!
Best regards
Maximilian Kosel