Thanks Kevin. for the rapid response. I am using 2018. I’ll check the 2018 - make sure - I was look at the proper docs. I should not note that the GPUs are not matched. a gtx 1080ti and a gtx 1060
below is some pertinent information from the log file. ( not too sure how to post a link on the user group ) Paul > On Aug 10, 2018, at 12:31 PM, Kevin Boyd <kevin.b...@uconn.edu> wrote: > > Hi, > > Can you post a link to your log file? > > Also, what version of gromacs are you using? Make sure that the > documentation you are following corresponds to the right version of > gromacs. If you are using v 5.1 (as the link suggests), strongly consider > upgrading to 2018. > > Kevin > > On Fri, Aug 10, 2018 at 12:57 PM, paul buscemi <pbusc...@q.com> wrote: > >> >> Dear Uses, >> >> I’ve been following the examples on https://na01.safelinks. >> protection.outlook.com/?url=http%3A%2F%2Fmanual.gromacs. >> org%2Fdocumentation%2F5.1%2Fuser-guide%2Fmdrun- >> performance.html&data=02%7C01%7Ckevin.boyd%40uconn.edu% >> 7Cb67f423cb92a4abac13508d5fee27522%7C17f1a87e2a254eaab9df9d439034 >> b080%7C0%7C1%7C636695170968044387&sdata=TBSbmbdU% >> 2F5kxRGsaD1IqLXzEbcJUJ6Kqg7ub%2B%2B9m6xc%3D&reserved=0 for setting up >> multiple GP’s but have not succeeded. >> Using a single GPU gmx runs well. Nvidia and gmx see the 2 PGUs. and >> I‘ve tried mdrun with variations of -gpu_id 01, and -ntmpi, but >> the GPUs are not put to use. >> >> Would someone suggest the proper signals to mdrun for two GPU’s. ? >> >> Running on lilnix-min sarah, I7 >> >> thanks >> Paul >> -- >> GROMACS: gmx mdrun, version 2018 Executable: /usr/local/gromacs/bin//gmx Data prefix: /usr/local/gromacs Working dir: /home/rgb/Desktop/PDMS Command line: gmx mdrun -deffnm pdms.sys.nvt -ntmpi 4 -ntomp 2 -gpu_id 01 GROMACS version: 2018 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: CUDA SIMD instructions: AVX2_256 FFT library: fftw-3.3.5-fma-sse2-avx-avx2-avx2_128-avx512 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled Built on: 2018-07-06 18:24:42 Built by: rgb@RGB [CMAKE] Build OS/arch: Linux 4.4.0-21-generic x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Core(TM) i7-7700K CPU @ 4.20GHz Build CPU family: 6 Model: 158 Stepping: 9 Build CPU features: aes apic avx avx2 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/gcc GNU 5.4.0 C compiler flags: -march=core-avx2 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast C++ compiler: /usr/bin/c++ GNU 5.4.0 C++ compiler flags: -march=core-avx2 -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast CUDA compiler: /usr/lib/nvidia-cuda-toolkit/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2015 NVIDIA Corporation;Built on Tue_Aug_11_14:27:32_CDT_2015;Cuda compilation tools, release 7.5, V7.5.17 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_52,code=compute_52;-use_fast_math;-D_FORCE_INLINES;; ;-march=core-avx2;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast; CUDA driver: 9.0 CUDA runtime: 7.50 ===== latest attempt ======= Running on 1 node with total 4 cores, 8 logical cores, 2 compatible GPUs Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i7-7700K CPU @ 4.20GHz Family: 6 Model: 158 Stepping: 9 Features: aes apic avx avx2 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 Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] GPU info: Number of GPUs detected: 2 #0: NVIDIA GeForce GTX 1080 Ti, compute cap.: 6.1, ECC: no, stat: compatible #1: NVIDIA GeForce GTX 1060 6GB, compute cap.: 6.1, ECC: no, stat: compatible -- 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.
