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Gromacs

Gromacs-2018.8

Gromacs-2018.8使Gromacs使用CPU计算成键相互作用,使用GPU计算非键相互作用。

编译环境:

gcc/7.4.0
cmake/3.16.3
ips/2017u2
fftw/3.3.7-iccifort-17.0.6-avx2
cuda/10.0.130

软件信息:

GROMACS version:    2018.8
Precision:          single
Memory model:       64 bit
MPI library:        MPI
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        CUDA
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.7-avx2-avx2_128
CUDA driver:        11.40
CUDA runtime:       10.0 

测试算例:

ATOM  102808(464 residues, 9nt DNA, 31709 SOL, 94 NA, 94 CL)
nsteps      = 25000000     ;50 ns

eScience中心GPU测