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AMP-USERS  October 2018

AMP-USERS October 2018

Subject:

Working with LAMMPS via KIM

From:

Eyal Oren <[log in to unmask]>

Reply-To:

Amp Users List <[log in to unmask]>

Date:

Wed, 3 Oct 2018 06:50:45 -0400

Content-Type:

text/plain

Parts/Attachments:

Parts/Attachments

text/plain (41 lines)

Hi all,

I'm trying your suggestions on the page
https://amp.readthedocs.io/en/latest/moleculardynamics.html
to get LAMMPS work with KIM, but failed to fully install KIM to LAMMPS per your provided instructions.
Specifically I get the following error before the end of "make" (the last stage in Building LAMMPS):

--------------------------------------------------------------------------------------------------------------------------------------------------
[ 99%] Building CXX object CMakeFiles/lmp.dir/home/eyal/lammps/src/KIM/pair_kim.cpp.o
/home/eyal/lammps/src/KIM/pair_kim.cpp: In member function ‘virtual void LAMMPS_NS::PairKIM::kim_init()’:
/home/eyal/lammps/src/KIM/pair_kim.cpp:738:25: error: expected type-specifier
        reinterpret_cast<KIM::Function *>(get_neigh),
                         ^
/home/eyal/lammps/src/KIM/pair_kim.cpp:738:25: error: expected ‘>’
/home/eyal/lammps/src/KIM/pair_kim.cpp:738:25: error: expected ‘(’
/home/eyal/lammps/src/KIM/pair_kim.cpp:738:25: error: ‘Function’ is not a member of ‘KIM’
/home/eyal/lammps/src/KIM/pair_kim.cpp:738:40: error: expected primary-expression before ‘>’ token
        reinterpret_cast<KIM::Function *>(get_neigh),
                                        ^
make[2]: *** [CMakeFiles/lmp.dir/home/eyal/lammps/src/KIM/pair_kim.cpp.o] Error 1
make[1]: *** [CMakeFiles/lmp.dir/all] Error 2
make: *** [all] Error 2
--------------------------------------------------------------------------------------------------------------------------------------------------

I don't have experience with C++ so I'm not sure the cause. Plus, a step earlier - the detailed line of cmake, after executing it I get a warning in the end that our compiler specifications are not used:

--------------------------------------------------------------------------------------------------------------------------------------------------
CMake Warning:
  Manually-specified variables were not used by the project:

    CMAKE_C_COMPILER
    CMAKE_Fortran_COMPILER


-- Build files have been written to: /home/eyal/lammps/build
--------------------------------------------------------------------------------------------------------------------------------------------------

Help?
Best,
Eyal

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