Not being able to read atom velocities.

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1

Hi all,
I am trying to read atom velocities using the read_data command from the configuration file with atom ids, types and coordinates. From the lammps manual, the atom id followed by vx vy vz is the format for placing atom velocities under the list of atom coordinates as below. When I do this, the lammps compiler throws an error ‘Unknown identifier in data file’.

Could somebody please tell me whats the correct format to place the atom velocities in the data file to be read by the lammps input script using the read_data command…?

Data file is attached.

Profile3D

2 atom types
1527 atoms

0 39.6868 xlo xhi
0 39.6868 ylo yhi
0 60.6868 zlo zhi

Atoms

1 2 8.91221 33.3943 38.1973 Atom Coordinates
2 1 25.489 22.0379 37.149
3 2 14.6199 3.69504 36.108
4 1 25.1246 0.38197 37.7386
5 1 2.59583 22.9641 37.6057
6 1 17.1609 13.4917 35.1056
7 2 20.4867 22.0159 39.0083
8 2 32.4551 21.2641 36.5301
9 1 18.757 5.35718 35.7422
10 2 5.54293 14.0213 35.9351
11 1 1.50663 26.151 37.0815
12 1 31.6054 14.6878 36.5631
13 2 34.1731 28.6734 39.8687
14 2 34.5868 32.3706 35.7637
15 2 11.8551 11.3233 36.1261
16 2 12.2777 21.9877 36.1188
17 2 5.40677 23.4659 36.5101
18 2 24.686 28.4334 38.3819
19 2 10.5377 11.0402 41.0998
20 1 23.0155 24.2662 34.77
21 2 15.6206 37.0594 37.9557
22 1 13.0053 3.63042 35.9353…

1 -5.86191 -9.65195 3.52958 These are atom velocities
2 -2.92974 5.07575 -4.36752
3 0.708898 6.51758 -6.40997
4 -2.75803 2.83841 -2.73728
5 -5.18823 -1.36825 6.41194
6 6.78626 -3.17934 -4.79747
7 2.02336 -2.20924 -1.22857
8 -0.77547 -1.13709 9.67487
9 -2.43735 4.86603 0.444791
10 8.64985 2.1042 0.26217
11 1.03349 0.274527 0.525898
12 1.76241 -0.954629 0.0181478
13 -1.91084 2.55641 -1.10378
14 9.50449 12.4108 2.36231
15 0.913237 -2.07725 3.89321
16 10.3542 -2.90426 0.403482
17 0.624475 4.31108 -2.56316
18 2.13482 -10.5284 -9.31644
19 -1.56739 -4.13761 0.970601
20 -2.43664 -4.83181 0.857806
21 -2.00043 -2.56976 -3.56995
22 -4.04905 3.31558 3.34823
23 9.28021 5.46253 7.40927
24 1.00844 7.33793 2.19477
25 2.18856 4.35299 2.15331
26 4.97853 2.37263 1.24156
27 -3.02868 -3.26259 -3.79627
28 4.28184 4.46795 2.05666
29 -0.0432448 -7.24625 -12.1452
30 3.84303 8.84558 2.30592
31 -5.37262 7.78099 0.635733
32 -7.53393 -1.89208 -2.47054
33 -4.6735 -5.53765 -1.6738…

Regards,
Saketh.

configforrunwithoutOatoms.txt (76 KB)

2

Hi all,
I am trying to read atom velocities using the read_data command from the
configuration file with atom ids, types and coordinates. From the lammps
manual, the atom id followed by vx vy vz is the format for placing atom
velocities under the list of atom coordinates as below. When I do this, the
lammps compiler throws an error 'Unknown identifier in data file'.
Could somebody please tell me whats the correct format to place the atom
velocities in the data file to be read by the lammps input script using the
read_data command..?

you are missing the "Velocities" label to indicate where the velocities
are stored. the file format is documented in detail in documentation
for the read_data command.

cheers,
   axel.