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You will usually want to specify the amount of scratch disk space available via the maxdisk keyword in the default.route file For example, the following line sets maxdisk to 2 gb All sites will want to specify the amount of scratch disk space available via the maxdisk keyword in the default.route file For example, the following line sets maxdisk to 800 mb
这样报错，说明默认磁盘不够用，命令行加上 maxdisk =20gb。 若出同样的错误，把mem也就是内存设小一点，越大不一定效率越高，同时把maxdisk再加大。 我们先来了解一下如何将绘图软件（GVIEW除外，因为它可以直接生成用于高斯计算的输入 文件）生成的文件转化成可直接用于高斯计算和易于控制对称性的高斯输入文件。 本法通用于能够输出*.pdb 或*.ent 文件的辅助软件。 一般在做gaussian计算时，当使用基组比较大时常常导致会导致gaussian输出很大的rwf文件，这样导致仅有的硬盘空间被占满。 当然这也反映计算资源比较匮乏可以调整基组大小，比如激发态计算调整至底线的6-31g (d)。 但是大胆问下各位大佬，有没有什么手段，让分割的rwf文件能够部分读写部分删除也就是不保存？ 毕竟，也会涉及一些高精度的大分子计算？ 各位大佬，有没有什么建议呢？ 万分感谢。 Change isn't just a slogan. It begins with hard work. 恍惚月余，深谙人与人之间的差距。 以后还应努力学习，才能与强者比肩。 rwf大小关键看理论方法和任务类型，基组都相对次要。 高斯计算常见错误及解决方案-QCISD（Maxcyc=N） Default.Rou设置 •在Scratch文件夹中的Default.Rou文件中设置G03程序运行的省缺参数： • -M- 200MW • -P- 4 • -#- MaxDisk=10GB • -#- SCF=Conventional or Direct
Gaussian目录下的Default.Route用来设定默认用的计算资源（如果没有此文件就新建一个），-M-设置默认用的最大内存量（一般用MB或GB为单位，也可以用MW和GW，1MW=8MB、1GW=8GB），-P-设置默认用多少CPU核数来并行计算。
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