With your Feb '13 distribution and input files, including in.FC, field.reax.FC and data.FC (we have tried 2 other reax input files from your distribution), I got the following error message:
ERROR: Invalid pair style (force.cpp:168)
I joined your mailing list and got a response saying I didn't compile the reax module. I have since been bumped from your list and cannot rejoin the list.
LAMMPS has since been recompiled. We get the same error.
Here is some information:
The version you are using:
61 harold-l4> grep -i reax lmp_openmpi
Binary file lmp_openmpi matches
62 harold-l4> pwd
/mnt/lustre/usrcta/unsupported/lammps/13feb13reax/lammps-14Feb13/src
We compiled the latest distribution of LAMMPS. That distribution has an examples/reax directory. In that directory there is a Fluorographene
subdirectory. We ran that calculation and got the error:
Please disregard the attached email to your group--if you can. The code was somehow compiled wrong on that computer. I am sorry to have bothered lammps users.
Brett
Brett I. Dunlap
Code 6189
Chemistry Division
US Naval Research Laboratory
Washington, DC 20375-5320
Phone: (202) 767-3250
Fax: (202) 767-1716
Email: [email protected]...
Ray can verify that example works with only
the original ReaxFF compiled in. I don’t
think it should be possible to get that error
if your LAMMPS executable was compiled
with the REAX package installed, as indicated
by lmp_foo -h. Can you verify that style_pair.h
has the regular reax pair style listed in it?
Have the LAMMPS developers corrected this bug yet? Another user wants to use REAX/LAMMS and it is compiled within LAMMPS, but she is getting that Invalid pair error.
Here are the pair style compiled with LAMMPS AUG2012:
I have just verified that if 1) the REAX package is successfully compiled,
2) the executable is correctly linked/copied to where the input file is,
and 3) “pair_style reax” is used in the input script, then it works
without a problem.
So if it didn’t work for you or her, one of the above had to be
unsatisfied.
Two suggestions, though. Please update to a recent version since many
bugs, related or unrelated to reax or reax/c, were fixed in the last two
years. Second, I suggest you use “pair_style reax/c” (USER-REAXC
package), which is easier to compile and runs faster.