LAMMPS inistallation on RTX 3090

LAMMPS LAMMPS Installation
1

Hi. I want to install LAMMPS on GPU. My GPU is RTX 3090. LAMMPS version is 2020. i use cmake. when I execute “make -j20”, the following error occurs:
nvcc fatal : Unsupported gpu architecture ‘compute_30’
nvcc fatal : Unsupported gpu architecture ‘compute_30’
CMake Error at cuda_compile_fatbin_1_generated_lal_pppm_f.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_pppm_f.cu.fatbin

nvcc fatal : Unsupported gpu architecture ‘compute_30’
nvcc fatal : Unsupported gpu architecture ‘compute_30’
CMake Error at cuda_compile_fatbin_1_generated_lal_born_coul_wolf.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_born_coul_wolf.cu.fatbin

nvcc fatal : Unsupported gpu architecture ‘compute_30’
[ 2%] Building CXX object CMakeFiles/nvc_get_devices.dir/opt/lammps3marc20gpu/lammps-3Mar20/lib/gpu/geryon/ucl_get_devices.cpp.o
CMake Error at cuda_compile_fatbin_1_generated_lal_beck.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_beck.cu.fatbin

CMake Error at cuda_compile_fatbin_1_generated_lal_atom.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_atom.cu.fatbin

make[2]: *** [CMakeFiles/gpu.dir/build.make:743: cuda_compile_fatbin_1_generated_lal_pppm_f.cu.fatbin] Error 1
make[2]: *** Waiting for unfinished jobs…
CMake Error at cuda_compile_fatbin_1_generated_lal_born.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_born.cu.fatbin

nvcc fatal : Unsupported gpu architecture ‘compute_30’
make[2]: *** [CMakeFiles/gpu.dir/build.make:358: cuda_compile_fatbin_1_generated_lal_born_coul_wolf.cu.fatbin] Error 1
make[2]: *** [CMakeFiles/gpu.dir/build.make:330: cuda_compile_fatbin_1_generated_lal_beck.cu.fatbin] Error 1
make[2]: *** [CMakeFiles/gpu.dir/build.make:323: cuda_compile_fatbin_1_generated_lal_atom.cu.fatbin] Error 1
make[2]: *** [CMakeFiles/gpu.dir/build.make:337: cuda_compile_fatbin_1_generated_lal_born.cu.fatbin] Error 1
nvcc fatal : Unsupported gpu architecture ‘compute_30’
CMake Error at cuda_compile_fatbin_1_generated_lal_born_coul_wolf_cs.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_born_coul_wolf_cs.cu.fatbin

CMake Error at cuda_compile_fatbin_1_generated_lal_born_coul_long.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_born_coul_long.cu.fatbin

nvcc fatal : Unsupported gpu architecture ‘compute_30’

nvcc fatal : Unsupported gpu architecture ‘compute_30’
CMake Error at cuda_compile_fatbin_1_generated_lal_born_coul_long_cs.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_born_coul_long_cs.cu.fatbin

make[2]: *** [CMakeFiles/gpu.dir/build.make:365: cuda_compile_fatbin_1_generated_lal_born_coul_wolf_cs.cu.fatbin] Error 1

nvcc fatal : Unsupported gpu architecture ‘compute_30’
CMake Error at cuda_compile_fatbin_1_generated_lal_buck_coul_long.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_buck_coul_long.cu.fatbin

make[2]: *** [CMakeFiles/gpu.dir/build.make:344: cuda_compile_fatbin_1_generated_lal_born_coul_long.cu.fatbin] Error 1
CMake Error at cuda_compile_fatbin_1_generated_lal_buck_coul.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_buck_coul.cu.fatbin

nvcc fatal : Unsupported gpu architecture ‘compute_30’
nvcc fatal : Unsupported gpu architecture ‘compute_30’
CMake Error at cuda_compile_fatbin_1_generated_lal_charmm_long.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_charmm_long.cu.fatbin

make[2]: *** [CMakeFiles/gpu.dir/build.make:351: cuda_compile_fatbin_1_generated_lal_born_coul_long_cs.cu.fatbin] Error 1
make[2]: *** [CMakeFiles/gpu.dir/build.make:379: cuda_compile_fatbin_1_generated_lal_buck_coul.cu.fatbin] Error 1
nvcc fatal : Unsupported gpu architecture ‘compute_30’
CMake Error at cuda_compile_fatbin_1_generated_lal_buck.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_buck.cu.fatbin

nvcc fatal : Unsupported gpu architecture ‘compute_30’
make[2]: *** [CMakeFiles/gpu.dir/build.make:386: cuda_compile_fatbin_1_generated_lal_buck_coul_long.cu.fatbin] Error 1
CMake Error at cuda_compile_fatbin_1_generated_lal_colloid.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_colloid.cu.fatbin

make[2]: *** [CMakeFiles/gpu.dir/build.make:393: cuda_compile_fatbin_1_generated_lal_charmm_long.cu.fatbin] Error 1
CMake Error at cuda_compile_fatbin_1_generated_lal_coul.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_coul.cu.fatbin

make[2]: *** [CMakeFiles/gpu.dir/build.make:372: cuda_compile_fatbin_1_generated_lal_buck.cu.fatbin] Error 1
make[2]: *** [CMakeFiles/gpu.dir/build.make:400: cuda_compile_fatbin_1_generated_lal_colloid.cu.fatbin] Error 1
make[2]: *** [CMakeFiles/gpu.dir/build.make:407: cuda_compile_fatbin_1_generated_lal_coul.cu.fatbin] Error 1
nvcc fatal : Unsupported gpu architecture ‘compute_30’
CMake Error at cuda_compile_fatbin_1_generated_lal_coul_debye.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_coul_debye.cu.fatbin

nvcc fatal : Unsupported gpu architecture ‘compute_30’
nvcc fatal : Unsupported gpu architecture ‘compute_30’
make[2]: *** [CMakeFiles/gpu.dir/build.make:414: cuda_compile_fatbin_1_generated_lal_coul_debye.cu.fatbin] Error 1
CMake Error at cuda_compile_fatbin_1_generated_lal_coul_long.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_coul_long.cu.fatbin

CMake Error at cuda_compile_fatbin_1_generated_lal_coul_dsf.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_coul_dsf.cu.fatbin

make[2]: *** [CMakeFiles/gpu.dir/build.make:428: cuda_compile_fatbin_1_generated_lal_coul_long.cu.fatbin] Error 1
nvcc fatal : Unsupported gpu architecture ‘compute_30’
make[2]: *** [CMakeFiles/gpu.dir/build.make:421: cuda_compile_fatbin_1_generated_lal_coul_dsf.cu.fatbin] Error 1
CMake Error at cuda_compile_fatbin_1_generated_lal_coul_long_cs.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_coul_long_cs.cu.fatbin

nvcc fatal : Unsupported gpu architecture ‘compute_30’
make[2]: *** [CMakeFiles/gpu.dir/build.make:435: cuda_compile_fatbin_1_generated_lal_coul_long_cs.cu.fatbin] Error 1
CMake Error at cuda_compile_fatbin_1_generated_lal_device.cu.fatbin.RelWithDebInfo.cmake:214 (message):
Error generating
/opt/lammps3marc20gpu/lammps-3Mar20/build/cuda_compile_fatbin_1_generated_lal_device.cu.fatbin

make[2]: *** [CMakeFiles/gpu.dir/build.make:442: cuda_compile_fatbin_1_generated_lal_device.cu.fatbin] Error 1
make[2]: Leaving directory ‘/opt/lammps3marc20gpu/lammps-3Mar20/build’
make[1]: *** [CMakeFiles/Makefile2:206: CMakeFiles/gpu.dir/all] Error 2
make[1]: *** Waiting for unfinished jobs…
[ 3%] Linking CXX executable nvc_get_devices
make[2]: Leaving directory ‘/opt/lammps3marc20gpu/lammps-3Mar20/build’
[ 3%] Built target nvc_get_devices
make[1]: Leaving directory ‘/opt/lammps3marc20gpu/lammps-3Mar20/build’
make: *** [Makefile:130: all] Error 2

2

You need to use a more recent LAMMPS version. As a rule of thumb, the LAMMPS version has to be at least as recent as the CUDA toolkit version that you are using. It is not possible to predict the future and have forward compatible support for not-yet-released CUDA versions included in LAMMPS.

Also, please note that your GPU has compute capability 8.6 (Ampere) while you are compiling for 3.0 (Kepler).

1 Like
3

Thank you very much for your reply. I installed 15Jun2023, cmake 3.27.0. It works without problems. But in reaxff cases, the following error occurs:
ERROR: Unrecognized pair style ‘reax/c’ is part of the REAXFF package which is not enabled in this LAMMPS binary. (src/force.cpp:271)
Last command: pair_style reax/c lmp_control

While I had activated the reaxff option (-D PKG_USER-REAXC=on) during installation.

4

Please note the error message suggesting you to install the REAXFF package!

Please check with the documentation. There is no more USER-REAXC package.
As with all software packages, if you upgrade to a new version, there may be changes. In this case we had simplified and reorganized packages and their names for more consistency some time ago.

5

Thank you very much. it fixed!!!