Dear all I want to run a simulation of approximately 12000 atoms system in gromacs 2016.6 on GPU with the following machine structure: Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 32) 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: Fri Jun 21 09:58:11 EDT 2019 Built by: julian@BioServer [CMAKE] Build OS/arch: Linux 4.15.0-52-generic x86_64 Build CPU vendor: AMD Build CPU brand: AMD Ryzen 7 1800X Eight-Core Processor Build CPU family: 23 Model: 1 Stepping: 1 Number of GPUs detected: 1 #0: NVIDIA GeForce RTX 2080 Ti, compute cap.: 7.5, ECC: no, stat: compatible i used different commands to get the best performance and i dont know which point i am missing. the quickest time possible is got by this command:gmx mdrun -s md.tpr -nb gpu -deffnm MD -tunepme -v which is 10 ns/day! and it takes 2 months to end. though i used several commands to tune it like: gmx mdrun -ntomp 6 -pin on -resethway -nstlist 20 -s md.tpr -deffnm md -cpi md.cpt -tunepme -cpt 15 -append -gpu_id 0 -nb auto. In the gromacs website it is mentioned that with this properties I should be able to run it in 295 ns/day! could you help me find out what point i am missing that i can not reach the best performance level? Thank you ------------------------------ -- Gromacs Users mailing list
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