Hey everyone!
I need help, please. When I try to run MD with GPU I get the next error:
Command line:
gmx_mpi mdrun -deffnm md -nb auto
Back Off! I just backed up md.log to ./#md.log.4#
NOTE: Detection of GPUs failed. The API reported:
GROMACS cannot run tasks on a GPU.
Reading file md.tpr, VERSION 2018.2 (single precision)
Changing nstlist from 20 to 80, rlist from 1.224 to 1.32
Using 1 MPI process
Using 16 OpenMP threads
Back Off! I just backed up md.xtc to ./#md.xtc.2#
Back Off! I just backed up md.trr to ./#md.trr.2#
Back Off! I just backed up md.edr to ./#md.edr.2#
starting mdrun 'Protein in water'
30000000 steps, 60000.0 ps.
gmx_mpi mdrun -deffnm md -nb auto
Back Off! I just backed up md.log to ./#md.log.4#
NOTE: Detection of GPUs failed. The API reported:
GROMACS cannot run tasks on a GPU.
Reading file md.tpr, VERSION 2018.2 (single precision)
Changing nstlist from 20 to 80, rlist from 1.224 to 1.32
Using 1 MPI process
Using 16 OpenMP threads
Back Off! I just backed up md.xtc to ./#md.xtc.2#
Back Off! I just backed up md.trr to ./#md.trr.2#
Back Off! I just backed up md.edr to ./#md.edr.2#
starting mdrun 'Protein in water'
30000000 steps, 60000.0 ps.
I built gromacs with MPI=on and CUDA=on and the compilation process looked good. I ran gromacs 2018.2 with CUDA 5 months ago and it worked, but now it doesn't work.
Information from *.log file:
GROMACS version: 2018.2
Precision: single
Memory model: 64 bit
MPI library: MPI
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: AVX_512
FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128-avx512
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
Built on: 2018-06-24 02:55:16
Built by: vlad@vlad [CMAKE]
Build OS/arch: Linux 4.13.0-45-generic x86_64
Build CPU vendor: Intel
Build CPU brand: Intel(R) Core(TM) i7-7820X CPU @ 3.60GHz
Build CPU family: 6 Model: 85 Stepping: 4
Build CPU features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
C compiler: /usr/bin/cc GNU 5.4.0
C compiler flags: -mavx512f -mfma -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast
C++ compiler: /usr/bin/c++ GNU 5.4.0
C++ compiler flags: -mavx512f -mfma -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast
CUDA compiler: /usr/local/cuda-9.2/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2018 NVIDIA Corporation;Built on Wed_Apr_11_23:16:29_CDT_2018;Cuda compilation tools, release 9.2, V9.2.88
CUDA compiler flags:-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_70,code=sm_70;-gencode;arch=compute_70,code=compute_70;-use_fast_math;-D_FORCE_INLINES;; ;-mavx512f;-mfma;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;
CUDA driver: 9.10
CUDA runtime: 32.64
NOTE: Detection of GPUs failed. The API reported:
GROMACS cannot run tasks on a GPU.
Precision: single
Memory model: 64 bit
MPI library: MPI
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: AVX_512
FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128-avx512
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
Built on: 2018-06-24 02:55:16
Built by: vlad@vlad [CMAKE]
Build OS/arch: Linux 4.13.0-45-generic x86_64
Build CPU vendor: Intel
Build CPU brand: Intel(R) Core(TM) i7-7820X CPU @ 3.60GHz
Build CPU family: 6 Model: 85 Stepping: 4
Build CPU features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
C compiler: /usr/bin/cc GNU 5.4.0
C compiler flags: -mavx512f -mfma -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast
C++ compiler: /usr/bin/c++ GNU 5.4.0
C++ compiler flags: -mavx512f -mfma -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast
CUDA compiler: /usr/local/cuda-9.2/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2018 NVIDIA Corporation;Built on Wed_Apr_11_23:16:29_CDT_2018;Cuda compilation tools, release 9.2, V9.2.88
CUDA compiler flags:-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_70,code=sm_70;-gencode;arch=compute_70,code=compute_70;-use_fast_math;-D_FORCE_INLINES;; ;-mavx512f;-mfma;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;
CUDA driver: 9.10
CUDA runtime: 32.64
NOTE: Detection of GPUs failed. The API reported:
GROMACS cannot run tasks on a GPU.
Any idea what I am doing wrong?
Best,
Vlad
--
C уважением, Владимир А. Богданов
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