Dear LAMMPS-Users,
I wonder to know does the read_data format effect on LAMMPS running?
Because I tested a same small simulation model with two different read_data files. Through 1st data_file (written by myself) I got “nan” values for Temp, Pot and … . But via the 2nd data_file (generated by topotools) everything goes fine. Please take a look at below;
1st read_data format (written by myself)
LAMMPS data file. written by m.shahbabaei@…24…
110 atoms
40 bonds
20 angles
0 dihedrals
0 impropers
3 atom types
1 bond types
1 angle types
0 dihedral types
0 improper types
0.000 10.000 xlo xhi
0.000 10.000 ylo yhi
-5.000 15.000 zlo zhi
Masses
1 12.01100
2 1.008000
3 15.99900
Atoms
1 1 1 0.000000 2.000000 2.000000 10.000000
2 1 1 0.000000 2.000000 4.000000 10.000000
3 1 1 0.000000 2.000000 6.000000 10.000000
4 1 1 0.000000 2.000000 8.000000 10.000000
5 1 1 0.000000 2.000000 10.000000 10.000000
…
OUTPUTS
Step Temp PotEng TotEng Press Volume
1 162.38532 -nan -nan -nan 2000
100 -nan -nan -nan -nan 2000
200 -nan -nan -nan -nan 2000
300 -nan -nan -nan -nan 2000
400 -nan -nan -nan -nan 2000
500 -nan -nan -nan -nan 2000
2nd read_data (generated by topotools)
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 on Mon Feb 23 14:16:04 KST 2015
110 atoms
40 bonds
20 angles
0 dihedrals
0 impropers
3 atom types
1 bond types
1 angle types
0 dihedral types
0 improper types
0.000000 10.00000 xlo xhi
0.000000 10.000000 ylo yhi
-5.000000 15.000000 zlo zhi