continuation to my previous mail - error using fix gcmc command

I am not writing entire file as it is lengthy. Now i minimize the system and

then create another input deck that is short and uses then same gcmc
command and post that one. not only does it make debugging any
problems easier, it also is a very good strategy to learn a new method
and narrow down problems.

Dear Axel,

Yesterday you have suggested me the above method to implement on small system.

I have taken a system consisting of few water molecules(6) and try to insert co2 in it. I still get the same error (Invalid atom type in fix gcmc mol command). Please find the attached in put and read.data files. I am trying to implement the second suggestion [ new patch oct 8]. I will mail the output asap. I am currently using lammps28jun14 version. I will greatly appreciate your help.

Thank you very much,

Mohan

co2.txt (350 Bytes)

water_box_384_autopsf.data (2.91 KB)

in.gcmc_1 (698 Bytes)

I am not writing entire file as it is lengthy. Now i minimize the system
and

then create *another* input deck that is short and uses then same gcmc
command and post that one. not only does it make debugging any
problems easier, it also is a very good strategy to learn a new method
and narrow down problems.

Dear Axel,
                       Yesterday you have suggested me the above method to
implement on small system.

I have taken a system consisting of few water molecules(6) and try to insert
co2 in it. I still get the same error (Invalid atom type in fix gcmc mol
command). Please find the attached in put and read.data files. I am trying
to implement the second suggestion [ new patch oct 8]. I will mail the
output asap. I am currently using lammps28jun14 version. I will greatly
appreciate your help.

you just wasted a lot of time. the situation is exactly as steve told
you. the error message you are getting is correct, accurate and well
deserved.
your data file holds exactly 2 atom types. then in your molecule file
you use 2 *additional* atom types. but LAMMPS has no knowledge what to
do with this. as steve already told you, the *total* number of atom
types has to be defined and is locked in at the time when you create
the box.

so the problem is not in your fix gcmc command, but in your data file
(and the corresponding potential parameters! how should LAMMPS know
how to compute interactions, when you have no parameters given???).

thus, you need to read the documentation a few more times until you
finally understand it and stop bothering us with non-issues.

axel.