Hi, Does nvidia-smi report that your GPUs are available to use?
Mark On Wed, 30 Jan 2019 at 07:37 Владимир Богданов <bogdanov-vladi...@yandex.ru> wrote: > 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 > <https://vk.com/im?sel=15907114&st=%23md>.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 > <https://vk.com/im?sel=15907114&st=%23md>.xtc.2# > > > > Back Off! I just backed up md.trr to ./#md > <https://vk.com/im?sel=15907114&st=%23md>.trr.2# > > > > Back Off! I just backed up md.edr to ./#md > <https://vk.com/im?sel=15907114&st=%23md>.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. > > > Any idea what I am doing wrong? > > > Best, > Vlad > > -- > C уважением, Владимир А. Богданов > > -- > 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. -- 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.