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Gaussian 16 A.03 GNU/Linux AVX2

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语言 :英语
Tabletka :不需要
系统要求GNU/Linux x86_64
AVX2-enabled CPU: Haswell, Ryzen and later
NVIDIA Kepler GPU (optionally): Geforce GTX TITAN {, Black, Z}, Quadro K6000, Tesla K{40, 80}

安装:

mkdir -p $HOME/opt/gaussian/scr
export g16root=$HOME/opt/gaussian
tar xvjf G16-A03-AVX2.tbz -C $g16root
export GAUSS_EXEDIR=$g16root/g16
export GAUSS_SCRDIR=$g16root/scr
chmod -R 700 $GAUSS_EXEDIR
cd $GAUSS_EXEDIR
./bsd/install
运行计算
$GAUSS_EXEDIR/g16 example.inp

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