so ive been having an error with CUDA. I have been dealing with an annoying CUDA issue where basically i have Amber18/ambertools19 installed and set with multiple gpu’s but when i try to configure amber for single GPU usage compiles but when trying to make install it gives me a huge error block that states the following. It looks like it just cant find that file but im confused about how to fix this as ive tried about everything ive seen on the forum with no luck, and the file appears to be there.
/usr/bin/ld: warning: libcublasLt.so.10, needed by /opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so, not found (try using -rpath or -rpath-link)
/opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to cublasLtShutdownCtx@libcublasLt.so.10' /opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to cublasLtGetProperty@libcublasLt.so.10’
/opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to init_gemm_select@libcublasLt.so.10' /opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to runGemmShortApi@libcublasLt.so.10’
/opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to cublasLtMatmulAlgoGetHeuristic@libcublasLt.so.10' /opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to gemm_utilization@libcublasLt.so.10’
/opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to cublasLtMatmul@libcublasLt.so.10' /opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to free_gemm_select@libcublasLt.so.10’
/opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to cublasLtCtxInit@libcublasLt.so.10' /opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to cublasLtMatmulAlgoInit@libcublasLt.so.10’
/opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to runGemmApi@libcublasLt.so.10' /opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to cublasLtGetCudartVersion@libcublasLt.so.10’
/opt/CUDA/cuda-toolkit/targets/x86_64-linux/lib/libcublas.so: undefined reference to `cublasLtGetVersion@libcublasLt.so.10’
collect2: error: ld returned 1 exit status
Makefile:156: recipe for target ‘pbsa.cuda’ failed
make[2]: *** [pbsa.cuda] Error 1
make[2]: Leaving directory ‘/opt/amber18/AmberTools/src/pbsa’
Makefile:447: recipe for target ‘cuda_serial’ failed
make[1]: *** [cuda_serial] Error 2
make[1]: Leaving directory ‘/opt/amber18/AmberTools/src’
Makefile:7: recipe for target ‘install’ failed
make: *** [install] Error 2
If I understand your post correctly, all works fine with a multi-GPU configuration, indicating there is no issue with CUDA itself. Have you tried asking about this AMBER configuration issue on the AMBER mailing list (https://ambermd.org/MailingLists.php)?
Okay, thank you I thought that it was a CUDA issue, i will check with amber !
I am just going by the scant information provided in your original post. Maybe your CUDA installation is broken or you are trying to use a version of CUDA that is not supported by AMBER. But if AMBER works fine when configured for multi-GPU but fails to build when configured for single-GPU, that seems like an AMBER issue to me.