compilation error

[ken1944]

I am following the steps from the readme, and getting an error for the last step

(nequip) root@STLP-0564:/mnt/c/Users/stlp/Desktop/nequip/lammps/build# make -j8
[ 97%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/verlet.cpp.o
/mnt/c/Users/stlp/Desktop/nequip/lammps/src/variable.cpp: In member function ‘int LAMMPS_NS::Variable::next(int, char**)’:
/mnt/c/Users/stlp/Desktop/nequip/lammps/src/variable.cpp:714:14: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
         fread(buf,1,64,fp);
         ~~~~~^~~~~~~~~~~~~
[ 97%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/write_coeff.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/write_data.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/write_dump.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/write_restart.cpp.o
[ 98%] Linking CXX static library liblammps.a
[ 98%] Built target lammps
Scanning dependencies of target lmp
[ 98%] Building CXX object CMakeFiles/lmp.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/main.cpp.o
[100%] Linking CXX executable lmp
/root/anaconda3/envs/nequip/lib/python3.10/site-packages/torch/lib/libtorch_cpu.so: undefined reference to `std::__cxx11::basic_stringstream<char, std::char_traits<char>, std::allocator<char> >::basic_stringstream()@GLIBCXX_3.4.26'
/root/anaconda3/envs/nequip/lib/python3.10/site-packages/torch/lib/libtorch_cpu.so: undefined reference to `std::__cxx11::basic_ostringstream<char, std::char_traits<char>, std::allocator<char> >::basic_ostringstream()@GLIBCXX_3.4.26'
collect2: error: ld returned 1 exit status
CMakeFiles/lmp.dir/build.make:101: recipe for target 'lmp' failed
make[2]: *** [lmp] Error 1
CMakeFiles/Makefile2:1489: recipe for target 'CMakeFiles/lmp.dir/all' failed
make[1]: *** [CMakeFiles/lmp.dir/all] Error 2
Makefile:129: recipe for target 'all' failed
make: *** [all] Error 2

[Linux-cpp-lisp]

Hi @ken1944 ,

Some quick searching suggests:

• That you may be trying to build LAMMPS using CXX11 ABI (which PyTorch on conda does not support); if this is true download the CXX ABI libtorch from https://pytorch.org/get-started/locally/ and build using the extracted libtorch (see our README)
• That your GCC may be too old

[ken1944]

You were right, LAMMPS was using CXX ABI and I tried using libtorch. However, I get this error for cmake

[ 97%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/verlet.cpp.o
[ 97%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/write_coeff.cpp.o
/mnt/c/Users/stlp/Desktop/nequip/lammps/src/variable.cpp: In member function ‘int LAMMPS_NS::Variable::next(int, char**)’:
/mnt/c/Users/stlp/Desktop/nequip/lammps/src/variable.cpp:714:14: warning: ignoring return value of ‘size_t fread(void*, size_t, size_t, FILE*)’, declared with attribute warn_unused_result [-Wunused-result]
         fread(buf,1,64,fp);
         ~~~~~^~~~~~~~~~~~~
[ 98%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/write_data.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/write_dump.cpp.o
[ 98%] Building CXX object CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/write_restart.cpp.o
/mnt/c/Users/stlp/Desktop/nequip/lammps/src/pair_nequip.cpp: In member function ‘virtual void LAMMPS_NS::PairNEQUIP::coeff(int, char**)’:
/mnt/c/Users/stlp/Desktop/nequip/lammps/src/pair_nequip.cpp:216:35: error: lvalue required as left operand of assignment
   torch::jit::getBailoutDepth() = jit_bailout_depth;
                                   ^~~~~~~~~~~~~~~~~
CMakeFiles/lammps.dir/build.make:8102: recipe for target 'CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/pair_nequip.cpp.o' failed
make[2]: *** [CMakeFiles/lammps.dir/mnt/c/Users/stlp/Desktop/nequip/lammps/src/pair_nequip.cpp.o] Error 1
CMakeFiles/Makefile2:806: recipe for target 'CMakeFiles/lammps.dir/all' failed
make[1]: *** [CMakeFiles/lammps.dir/all] Error 2
Makefile:129: recipe for target 'all' failed
make: *** [all] Error 2

[Linux-cpp-lisp]

@ken1944 great, this error is a version incompatability --- we dont yet support pytorch 1.11 (in the works); for now I'd use PyTorch 1.10 libtorch

See #8

[ken1944]

that worked! thanks