Dear Sir/Madam,
I am simulating ZnO with water in lammps. First I created data file for lammps from zno+wat.xyz which contains ZnO and water molecules, using ovito. But the following error I got: ERROR on proc 0: Invalid param file for fix qeq/reax (…/fix_qeq_reax.cpp:228)
Last command: fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.
I have param.qeq for ZnO in my current directory. Do I have to include it for water also? If so how could I include it? Please help me.
Regards
Sasthi
Dear Sir/Madam,
I am simulating ZnO with water in lammps. First I created data file for lammps from zno+wat.xyz which contains ZnO and water molecules, using ovito. But the following error I got: ERROR on proc 0: Invalid param file for fix qeq/reax (…/fix_qeq_reax.cpp:228)
Last command: fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.
I have param.qeq for ZnO in my current directory. Do I have to include it for water also? If so how could I include it? Please help me.
fix qeq/reax needs parameters for all atoms types hence the error. when using pair style reax/c, you don’t need a parameter file but just put the keyword “reax/c” as file name and fix qeq/reax will retrieve the parameters from the reaxff force field file (where they are used as well).
axel.
Thank you sir for your reply. But if I remove param.qeq, another error come: ERROR: Pair reax/c requires use of fix qeq/reax (…/pair_reaxc.cpp:366)
Last command: run 3000
Or maybe I am not getting your point.
I am attaching my input files. Could you check these if you have time. Thanks in advance.
input.in (499 Bytes)
zno-solv-lammps.data (630 KB)