Hi, As in the other thread, please do a Release buildnof GROMACS, not debug.
Mark On Fri., 28 Jun. 2019, 15:46 kalpana, <kalpanadyna...@gmail.com> wrote: > Hi everyone, > Kindly help to accelerate this mdrun process as you could see that its > showing following timing for the command along with provided gmx -version. > > gmx mdrun -deffnm md_0_1 -ntmpi 5 -ntomp 6 -pin on -v > > starting mdrun 'protein in water' > 5000000 steps, 10000.0 ps. > step 17000, will finish Wed Jul 3 22:01:39 2019imb F 2% imb F 5% > > gmx --version > > GROMACS version: 2019.3 > Precision: single > Memory model: 64 bit > MPI library: thread_mpi > OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) > GPU support: CUDA > SIMD instructions: AVX_512 > FFT library: fftw-3.3.8-sse2-avx > RDTSCP usage: enabled > TNG support: enabled > Hwloc support: hwloc-1.11.6 > Tracing support: disabled > C compiler: /usr/bin/gcc GNU 8.3.0 > C compiler flags: -mavx512f -mfma -g -fno-inline > C++ compiler: /usr/bin/c++ GNU 8.3.0 > C++ compiler flags: -mavx512f -mfma -std=c++11 -g -fno-inline > CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler > driver;Copyright (c) 2005-2019 NVIDIA Corporation;Built on > Wed_Apr_24_19:10:27_PDT_2019;Cuda compilation tools, release 10.1, > V10.1.168 > 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_75,code=compute_75;-use_fast_math;-D_FORCE_INLINES;; > ;-mavx512f;-mfma;-std=c++11;-g;-fno-inline; > CUDA driver: 10.10 > CUDA runtime: N/A > > > Thanks and regards > Kalpana > -- > 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.