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Hello everyone, It seems that the documentation of deepmd-kit does not describe how to build lammps with deepmd using CMake. I'm trying it but failed to link the executable at end. Here is part of the output of make: [100%] Building CXX object CMakeFiles/lammps.dir/public/home/hwb/Coding/lammps-29Oct20/src/USER-DEEPMD/pppm_dplr.cpp.o I modified the CMakeLists.txt of lammps as follows: set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE set(SUFFIX_PACKAGES CORESHELL USER-OMP KOKKOS OPT USER-INTEL GPU) ###################################################### packages with special compiler needs or external libs###################################################### if(PKG_USER-DEEPMD) I enabled package KSPACE and USER-DEEPMD. Build environment: I wonder why I successfully linked liblammps.so.0 but failed to link lmp. How to solve the problem? |
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https://github.com/deepmd-kit-recipes/lammps-dp-feedstock/blob/2b328eda12ca31826e51a75936838c917e2b61ef/recipe/build.sh#L14 |
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It's solved. I appended -DHIGH_PREC and successfully linked. It seems that my deepmd-kit is built using high precision but lammps not. Thank you very much. |
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https://github.com/deepmd-kit-recipes/lammps-dp-feedstock/blob/2b328eda12ca31826e51a75936838c917e2b61ef/recipe/build.sh#L14
Please check your cmake command and see if you missed any arguments.