[gmx-users] how to accelerate mdrun process

kalpana kalpanadynasty at gmail.com
Fri Jun 28 15:46:30 CEST 2019

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
CUDA driver:        10.10
CUDA runtime:       N/A

Thanks and regards

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