LAMMPS issue during recompiling machine with new FF potential source files


I wanted to use the COMB3 potential for Al2O3 developed by Kamal Choudhary et al 2015. For using it I had to recompile the LAMMPS with new .cpp and .h source files for this potential (attached to this email). With the new fix_qeq_comb.cpp and fix_qeq_ecomb.cpp, during the compiling process, an error occurred:

doc.rar (81 KB)

potentials.rar (560 KB)

src.rar (78.1 KB)

readme.ecomb.txt (2.75 KB)

readme.fixqeq.txt (6.53 KB)

readme.txt (1.53 KB)

I am working with Penn St group to integrate this into the main LAMMPS distro – meanwhile simply removing the QEQ package would solve the problem.

Remember to use the pair_comb* supplied by Penn St to work with fix_qeq_ecomb.