illegal fix gcmc command

Dear all,

I have compiled recent version of lammps jun-28-14 version serially. When i use the following line in input command,

fix 1 all gcmc 2000 1 0 1 29494 303.0 -1.5 0.1 molecule yes, it gives an error stating " ERROR: Illegal fix gcmc command (…/fix_gcmc.cpp:263)" but when i remove molecule yes , it’s running fine. Can you help me to understand this error.

Thanks & Regards,

K. Mohan

I think you solved your own problem: There is no molecule keyword (anymore?):

I don’t know what it is/was supposed to do, maybe that it got replaced by the “mol” keyword.

Thank you sir for a quick reply. I have earlier used the mol command as follows

fix gcmc all gcmc 2000 1 0 1 29494 303.0 -1.5 0.1 mol 12 before this command i have described molecule file as follows,

molecule 12 my_water.txt

then i got the following error,
ERROR: Invalid atom type in fix gcmc mol command (…/fix_gcmc.cpp:157)

Can you please help me to understand this error. I want to run gcmc simulation using lammps and insert water molecules between to surfaces.

Thanks & Regards,


yes, in the current version you use the molecule command (separate
from fix gcmc) to specify a molecule template file. Then use the mol
keyword in fix gcmc to reference it. Older versions of fix gcmc
had a molecule keyword.