Dear lammps-users,
I am trying to run a GCMC simulation using the version of lammps-64bit20160321. There is an example of GCMC(input file,data file and molecule file are gcmc.in,gcmc.data and co2.txt,respectively, see the attachments) that can work well. But it will get
the error:Molecule toplogy/atom exceeds system topology/atom (…/molecule.cpp:1379), when I am trying to imitate the example. I don’t know where I went wrong in my input file or data file or molecule file (231cs.16.in,231cs.16.data and h2o.txt,see the attachments).
Can anyone help me? Thanks !
co2.txt (469 Bytes)
gcmc.data (969 KB)
in.gcmc (2.9 KB)
231cs1.6.data (28.7 KB)
231cs1.6.in (2.03 KB)
h2o.txt (511 Bytes)
Dear lammps-users,
I am trying to run a GCMC simulation using the version of lammps-64bit
20160321. There is an example of GCMC(input file,data file
and molecule file are gcmc.in,gcmc.data and co2.txt,respectively, see the
attachments) that can work well. But it will get
the error:
Molecule toplogy/atom exceeds system topology/atom (../molecule.cpp:1379), when I am trying to imitate the example. I don
’t know where I went
wrong in my input file or data file or molecule file (231cs.16.in
,231cs.16.data and h2o.txt,see the attachments).
Can anyone help me? Thanks !
you are trying to insert molecules into a system that has only atoms
without bonds or angles and so on.
in that case, you need to reserve sufficient space. in LAMMPS, the amount
of topology data that can be stored per atom is locked in when the
simulation cell is created (e.g. via create_box or read_data). LAMMPS
usually takes the information present and adjusts the data accordingly to
reduce the amount of information that needs to be communicated in parallel
runs. if you add atoms at a later point that have more bonds/angles/etc.
per atom, this cannot be done unless sufficient space is reserved when the
box is created. that is why you receive the error message.
check out the description of the following data file header keywords in the
documentation for the read_data command.
- *extra bond per atom* = leave space for this many new bonds per atom
- *extra angle per atom* = leave space for this many new angles per atom
- *extra dihedral per atom* = leave space for this many new dihedrals
per atom
- *extra improper per atom* = leave space for this many new impropers
per atom
- *extra special per atom* = leave space for this many new special bonds
per atom
axel