Dear LAMMPS Users,
Thank you for your advice, Wahab.
I am currently writing script that deposits water molecules into a simulation box filled with molecules. My input script reads a data file (via read_data command) that consists of 1 atom type and 1 bond type. A portion of my data file is displayed as follows:
1250 atoms
1225 bonds
1 atom types
1 bond types
-5.6859149999999996e+000 5.6859149999999996e+000 xlo xhi
-5.6859149999999996e+000 5.6859149999999996e+000 ylo yhi
-5.6859149999999996e+000 5.6859149999999996e+000 zlo zhi
Masses
1 1
Pair Coeffs
1 1 1
Bond Coeffs
1 30 1.5 1 1
Atoms # bond
1021 21 1 0 -4.1502851628629784e+00 -5.0205756757887103e+00 5.5686512384180418e+00 0 1 -1
1124 23 1 0 -2.2865743827773772e+00 -5.5953483083714382e+00 -4.6511594383680359e+00 1 0 0
1123 23 1 0 -1.9036279292246638e+00 -4.8641269372881135e+00 -5.2194964650898221e+00 1 0 0
Meanwhile, using fix deposit command, the molecule command reads the data file that consists of 2 atom types labeled as type 2 and type 3 as follows
dimer molecule
2 atoms
1 bonds
Coords
1 0 0 0
2 1 0 0
Types
1 2
2 3
Bonds
1 1 1 2
Special Bond Counts
1 1 0 0
2 1 0 0
Special Bonds
1 2
2 1
My fix deposit command are specified as:
fix 7 addatoms deposit 100 0 100 12345 region slab near 0.0 mol dimer vx -1.0 -1.0 vy -1.0 -1.0 vz -1.0 -1.0
However, I am obtaining an error that states “Invalid atom type in fix deposit mol command (…/fix_deposit.cpp:115)”
Reading the documentation, I am coming to the conclusion that I need to specify “0” for the type argument in fix deposit, since my atom type in my original read_data file is 1 and my atoms in molecule file has type 2 and type 3. Therefore, the dump file will consist of atoms that will contain type 1, 2 and 3 atoms.
I was curious if I could request for any advice on this error. Thank you.
Sincerely,
Masato Koizumi