I believe there is a bug in the current stable branch of the LAMMPS code on github. I am trying to install the reaxff and qeq packages and when I run “make serial”, I run into the following error:
../fix_qeq_reax.cpp:25:10: fatal error: pair_reaxc.h: No such file or directory 25 | #include "pair_reaxc.h" | ^~~~~~~~~~~~~~ compilation terminated. make: *** [Makefile:109: fix_qeq_reax.o] Error 1
Indeed I cannot find a pair_reaxc.h file in the src directory. I believe this error might have occurred when the ReaxFF package was renamed from USER-REAXC to REAXFF. Please let me know if I am doing anything wrong.
I also tried installing the release branch to just test if that installation will run smoothly and then, I run into a different error again with pair_reaxff.cpp:
../pair_reaxff.cpp: In member function 'virtual void LAMMPS_NS::PairReaxFF::init_style()': ../pair_reaxff.cpp:339:29: error: 'class LAMMPS_NS::Modify' has no member named 'find_fix_by_style'; did you mean 'get_fix_by_style'? 339 | bool have_qeq = ((modify->find_fix_by_style("^qeq/reax") != -1) | ^~~~~~~~~~~~~~~~~ | get_fix_by_style ../pair_reaxff.cpp:340:32: error: 'class LAMMPS_NS::Modify' has no member named 'find_fix_by_style'; did you mean 'get_fix_by_style'? 340 | || (modify->find_fix_by_style("^qeq/shielded") != -1)); | ^~~~~~~~~~~~~~~~~ | get_fix_by_style make: *** [Makefile:114: pair_reaxff.o] Error 1
Any suggestions on how to get around these problems would be very appreciated. I am using gcc/11.2.0 as my compiler on a cluster computer.