[gmx-users] No CUDA-capable device is detected

[Szilárd Páll]

Hi,

The error is pretty clear about the issue: GROMACS can't detect GPUs
either because there are none or because you are not able to access
them (exclusive mode, you did not request them, you disabled them via
CUDA_VISIABLE_DEVICES, etc.).

I suggest that you contact your admin as most likely an issue of the
system, software, your job script, etc.

Cheers,
--
Szilárd


On Fri, Feb 10, 2017 at 3:57 PM, Li, Shi <sli259 at g.uky.edu> wrote:
> Dear GMX users,
>
> I have a problem with the Gromacs jobs run on GPU node. I have the output
> in the log file attached below. Anyone know if the CUDA and GROMACS are
> compiled correctly according to this output?
> Is so, why does the job cannot run on GPU? Thank you very much!
>
>
>   gmx_mpi mdrun -deffnm em
>
> GROMACS version:    2016.1
> Precision:          single
> Memory model:       64 bit
> MPI library:        MPI
> OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 32)
> GPU support:        CUDA
> SIMD instructions:  AVX_256
> FFT library:        fftw-3.3.5-sse2-avx-avx_128_fma
> RDTSCP usage:       enabled
> TNG support:        enabled
> Hwloc support:      disabled
> Tracing support:    disabled
> Built on:           Tue Jan 17 15:14:56 EST 2017
> Built by:           sli259 at compute-gpu-0-2.local [CMAKE]
> Build OS/arch:      Linux 2.6.32-642.11.1.el6.x86_64 x86_64
> Build CPU vendor:   Intel
> Build CPU brand:    Intel(R) Xeon(R) CPU E5-2620 v3 @ 2.40GHz
> Build CPU family:   6   Model: 63   Stepping: 2
> Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma 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:         /home/sli259/program/gromacs/openmpi/bin/mpicc GNU 4.9.3
> C compiler flags:    -mavx     -O3 -DNDEBUG -funroll-all-loops
> -fexcess-precision=fast
> C++ compiler:       /home/sli259/program/gromacs/openmpi/bin/mpic++ GNU
> 4.9.3
> C++ compiler flags:  -mavx    -std=c++0x   -O3 -DNDEBUG -funroll-all-loops
> -fexcess-precision=fast
> CUDA compiler:      /home/sli259/program/gromacs/cuda/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;;;-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:
>       no CUDA-capable device is detected
>       Can not use GPU acceleration, will fall back to CPU kernels.
>
>
> Running on 1 node with total 12 cores, 24 logical cores, 0 compatible GPUs
> Hardware detected on host compute-gpu-0-2.local (the node of MPI rank 0):
> --
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