EON + REAXFF

Current eOn code and boinc distributed computing

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luca.daumann
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Joined: Thu Apr 28, 2016 3:36 pm

EON + REAXFF

Post by luca.daumann » Thu Apr 28, 2016 8:59 pm

Dear Developers
I would like to use the EON routines with the REAXFF potential of LAMMPS. However I am not able to compile the client when using the lammps library compiled with the user-reaxc package. What I get from the compilation is :

pair_reax.cpp:199: more undefined references to `cbkenergies_' followpotentials/LAMMPS/liblammps_serial.a(pair_reax.o): In function `LAMMPS_NS::PairREAX::compute(int, int)':/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:236: undefined reference to `cbkd_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:236: undefined reference to `cbkd_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:237: undefined reference to `cbkd_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:236: undefined reference to `cbkd_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:237: undefined reference to `cbkd_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:243: undefined reference to `cbkvirial_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:243: undefined reference to `cbkvirial_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:243: undefined reference to `cbkvirial_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:254: undefined reference to `cbkvirial_'/home/luca/CODES/LAMMPS/lammps-16Feb16/src/Obj_serial/../pair_reax.cpp:237: undefined reference to `cbkd_'

Before continuing my attempts in order to compile the client I would need to know whether it is possible to use a REAXFF within EON.
Best Regards.

Luca

graeme
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Re: EON + REAXFF

Post by graeme » Fri Apr 29, 2016 6:07 pm

This looks like a problem compiling LAMMPS itself and so I don't expect that it is related to EON. I do not recognize the error, but I expect that the LAMMPS guys would be able to help better than we could.

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