[lammps-users] Error while compiling the gpu library on CrayXC50 platform

Dear All,

I have recently shifted to the cray platform and tried installing the GPU library with gcc/10.1.0. I am getting the following error:

Path : /software/lammps-29Oct20/lib/gpu> make -f Makefile.linux
CC -DMPI -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC -std=c++11 -O2 -DLAMMPS_SMALLBIG -D_SINGLE_DOUBLE -I/opt/nvidia/cudatoolkit10.2/10.2.89_3.28- -DUSE_CUDPP -Icudpp_mini -o lal_neighbor_shared.o -c lal_neighbor_shared.cpp -I./
lal_neighbor_shared.cpp: In member function ‘void LAMMPS_AL::NeighborShared::compile_kernels(ucl_cudadr::UCL_Device&, int, std::string)’:
lal_neighbor_shared.cpp:59:31: error: ‘neighbor_cpu’ was not declared in this scope
59 | nbor_program->load_string(neighbor_cpu,flags.c_str());

lal_neighbor_shared.cpp:63:32: error: ‘neighbor_gpu’ was not declared in this scope
63 | build_program->load_string(neighbor_gpu,flags.c_str());
make: *** [Nvidia.makefile:198: lal_neighbor_shared.o] Error 1

Additionally, kindly let me know if any of you have come across any online content which explains the step by step LAMMPS installation with GPU on Cray XC50.

please make sure that you clean up from previous compilation attempts with: make -f Makefile.linux clean
you could arrive at this point only if you have previous compilation attempts that failed for some reason and left incomplete files behind.