GROMACS: OpenMP threads have been requested with cut-off scheme Group, but these are only supported with cut-off scheme Verlet
GROMACS 2018版以上,在进行非周期性模拟时,mdp文件cut-off scheme= Group时,跑动力学会出现如题错误提示,使动力学无法进行,这时并不是输入文件的错误,而是OpenMP threads设置的问题,可以在bashrc关闭之,即设置:OMP_NUM_THREADS=1,这时就可以正常跑动力学了。
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