as compilation of gmx-2018 idn't work for me i went back to 2016.4 after some google-ing i found that the following commands work, and gmx compiles without any complaints... > cmake .. -DGMX_GPU=on -DNVML_FOUND=1 > -DNVML_LIBRARY=/usr/lib/x86_64-linux-gnu/libnvidia-ml.so.1 > -DNVML_INCLUDE_DIR=/usr/include -DCUDA_NVCC_FLAGS='-ccbin clang-3.8' > make -j 12 however, when i do mdrun see in my log file:
[...]Build OS/arch: Linux 4.9.0-4-amd64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Core(TM) i7-4930K CPU @ 3.40GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU 6.3.0 C compiler flags: -mavx -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast C++ compiler: /usr/bin/c++ GNU 6.3.0 C++ compiler flags: -mavx -std=c++0x -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast CUDA compiler: /usr/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2016 NVIDIA Corporation;Built on Sun_Sep__4_22:14:01_CDT_2016;Cuda compilation tools, release 8.0, V8.0.44 CUDA compiler flags:-gencode;arch=compute_20,code=sm_20;-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-use_fast_math;-Wno-deprecated-gpu-targets;-D_FORCE_INLINES;-ccbin clang-3.8;-Xcompiler;,-mavx,,,,,,;-Xcompiler;-O3,-DNDEBUG,-funroll-all-loops,-fexcess-precision=fast,,; CUDA driver: 8.0 CUDA runtime: 0.0 NOTE: Error occurred during GPU detection: unknown error Can not use GPU acceleration, will fall back to CPU kernels. [...] i have a vanilla version of debian stretch with nvidia drivers and toolkit installed from theofficial debian packages. my graphic card is Geforce GTX 780 my gcc is 6.3 (no 5 in stretch) i wonder if i installed the nvidia driver/toolkit as provided directly from nvidia would that makethings work .. or rather worse ?? thanks for any suggestions!michael =============================== Why be happy when you could be normal? -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
