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标题: 如何让高斯的优化任务从上次人为结束的未完成结果继续计算？ [打印本页]

作者
Author: Yuuya 时间: 2024-7-1 09:20
标题: 如何让高斯的优化任务从上次人为结束的未完成结果继续计算？
如题
官网上说opt后面加restart重新开始任务就可以了，但是我GUI上试了发现还是会重新计算。

有什么办法用命令行达到这个目标吗？服务器端用g16命令需要声明输出文件路径，也会把原有结果覆盖

作者
Author: sobereva 时间: 2024-7-1 18:22
不要上来就说个GUI，谁都不知道是什么东西，何况Gaussian的GUI又不止一种
仔细看此文
在网上求助计算化学问题的时候必须把问题描述得详细、具体、准确、清楚
http://sobereva.com/620（http://bbs.keinsci.com/thread-25787-1-1.html）

正经做计算的都是手动执行运行命令的，几乎没人用所谓的GUI。不要提GUI的事

作者
Author: wxyhgk 时间: 2024-7-1 20:35
本帖最后由 wxyhgk 于 2024-7-1 20:36 编辑

请问你的计算任务类型是什么？
Opt ，Freq 还是什么？

1. Opt 的续算
这里以 CH_4 分子为例子说明

%chk=CH4.chk

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假设这个计算过程出现了问题，你想续算。
可以直接用

%chk=CH4.chk
%cpu=0-15
# opt=(restart) b3lyp/6-31g(d) !无需再次写<span style="font-family: SFMono-Regular, Menlo, Monaco, Consolas, "Liberation Mono", "Courier New", monospace;">CalcFC，只需要写 restart</span>

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如果你需要指定 Opt 中的某一个步骤，就需要用 chk 和 oldchk 命令了

%oldchk=CH4.chk

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2. Freq 的续算
首先需要找到 .rwf 文件，这个文件如何找呢？.rwf 文件名写在 .log 或 .out 输出文件的开头，可以直接使用 shell 命令来查看，

find $(grep "\.inp" s0.log | sed -n 's|.*"$.*/$[^/]*\.inp".*|\1|p') -name "*.rwf"

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上面的 s0.log 改成你的 log 文件

(, 下载次数 Times of downloads: 31)

找到了相应的 rwf 文件后就能着手写了

%chk=CH4.chk
%cpu=0-15
%rwf=/home/wxyhgk/Software/g16/scratch/Gau-487590.rwf !每个人不一样
# restart

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作者
Author: 陈AG 时间: 2025-4-13 16:32

wxyhgk 发表于 2024-7-1 20:35
请问你的计算任务类型是什么？
Opt ，Freq 还是什么？

/home/server023/programs/tmp/Gau-2499953.rwf
/home/server023/programs/tmp/Gau-1659287.rwf
/home/server023/programs/tmp/Gau-1621692.rwf
/home/server023/programs/tmp/Gau-220557.rwf
/home/server023/programs/tmp/Gau-985957.rwf
/home/server023/programs/tmp/Gau-1118880.rwf
/home/server023/programs/tmp/Gau-1589751.rwf
/home/server023/programs/tmp/Gau-975371.rwf
/home/server023/programs/tmp/Gau-97766.rwf
/home/server023/programs/tmp/Gau-804666.rwf
/home/server023/programs/tmp/Gau-989951.rwf
/home/server023/programs/tmp/Gau-211491.rwf
/home/server023/programs/tmp/Gau-403517.rwf
/home/server023/programs/tmp/Gau-840193.rwf
/home/server023/programs/tmp/Gau-122790.rwf
/home/server023/programs/tmp/Gau-1096196.rwf
/home/server023/programs/tmp/Gau-2062282.rwf
/home/server023/programs/tmp/Gau-189362.rwf
/home/server023/programs/tmp/Gau-700781.rwf
/home/server023/programs/tmp/Gau-1275081.rwf
/home/server023/programs/tmp/Gau-975208.rwf
/home/server023/programs/tmp/Gau-3460434.rwf
/home/server023/programs/tmp/Gau-264868.rwf
/home/server023/programs/tmp/Gau-975009.rwf
/home/server023/programs/tmp/Gau-2889430.rwf
/home/server023/programs/tmp/Gau-220224.rwf
/home/server023/programs/tmp/Gau-8075.rwf
/home/server023/programs/tmp/Gau-402548.rwf
/home/server023/programs/tmp/Gau-1817771.rwf
/home/server023/programs/tmp/Gau-1274753.rwf
/home/server023/programs/tmp/Gau-122033.rwf
/home/server023/programs/tmp/Gau-1173637.rwf
/home/server023/programs/tmp/Gau-404093.rwf
/home/server023/programs/tmp/Gau-1274713.rwf
/home/server023/programs/tmp/Gau-198075.rwf
/home/server023/programs/tmp/Gau-404340.rwf
/home/server023/programs/tmp/Gau-4103655.rwf
/home/server023/programs/tmp/Gau-974846.rwf
/home/server023/programs/tmp/Gau-542558.rwf
/home/server023/programs/tmp/Gau-308303.rwf
/home/server023/programs/tmp/Gau-758749.rwf
/home/server023/programs/tmp/Gau-2414605.rwf
/home/server023/programs/tmp/Gau-199140.rwf
/home/server023/programs/tmp/Gau-1274167.rwf
/home/server023/programs/tmp/Gau-138057.rwf
/home/server023/programs/tmp/Gau-1376188.rwf
/home/server023/programs/tmp/Gau-1095317.rwf
/home/server023/programs/tmp/Gau-1625829.rwf
/home/server023/programs/tmp/Gau-1290650.rwf
/home/server023/programs/tmp/Gau-7683.rwf
/home/server023/programs/tmp/Gau-14594.rwf
/home/server023/programs/tmp/Gau-3923241.rwf
/home/server023/programs/tmp/Gau-979548.rwf
/home/server023/programs/tmp/Gau-1589467.rwf
/home/server023/programs/tmp/Gau-220393.rwf
/home/server023/programs/tmp/Gau-1427516.rwf
/home/server023/programs/tmp/Gau-1093350.rwf
/home/server023/programs/tmp/Gau-1310570.rwf
/home/server023/programs/tmp/Gau-1290549.rwf
/home/server023/programs/tmp/Gau-403249.rwf
/home/server023/programs/tmp/Gau-1818579.rwf
/home/server023/programs/tmp/Gau-174694.rwf
/home/server023/programs/tmp/Gau-137658.rwf
/home/server023/programs/tmp/Gau-839146.rwf
/home/server023/programs/tmp/Gau-1292988.rwf
/home/server023/programs/tmp/Gau-1274733.rwf
/home/server023/programs/tmp/Gau-2445391.rwf
/home/server023/programs/tmp/Gau-1376276.rwf
/home/server023/programs/tmp/Gau-403873.rwf
/home/server023/programs/tmp/Gau-1096375.rwf
/home/server023/programs/tmp/Gau-2307396.rwf
/home/server023/programs/tmp/Gau-8395.rwf
/home/server023/programs/tmp/Gau-121735.rwf
/home/server023/programs/tmp/Gau-697602.rwf
/home/server023/programs/tmp/Gau-2097560.rwf
/home/server023/programs/tmp/Gau-1285615.rwf
/home/server023/programs/tmp/Gau-534516.rwf
/home/server023/programs/tmp/Gau-668016.rwf
/home/server023/programs/tmp/Gau-1304059.rwf
/home/server023/programs/tmp/Gau-402793.rwf
/home/server023/programs/tmp/Gau-1645551.rwf
/home/server023/programs/tmp/Gau-191734.rwf
/home/server023/programs/tmp/Gau-123139.rwf
/home/server023/programs/tmp/Gau-98727.rwf
/home/server023/programs/tmp/Gau-3591890.rwf
/home/server023/programs/tmp/Gau-911925.rwf
/home/server023/programs/tmp/Gau-804128.rwf
/home/server023/programs/tmp/Gau-404632.rwf
/home/server023/programs/tmp/Gau-1299688.rwf
/home/server023/programs/tmp/Gau-220325.rwf
/home/server023/programs/tmp/Gau-1094371.rwf
/home/server023/programs/tmp/Gau-805024.rwf
/home/server023/programs/tmp/Gau-839623.rwf
/home/server023/programs/tmp/Gau-1173114.rwf
/home/server023/programs/tmp/Gau-14497.rwf
/home/server023/programs/tmp/Gau-247085.rwf
/home/server023/programs/tmp/Gau-868652.rwf
/home/server023/programs/tmp/Gau-1559259.rwf
/home/server023/programs/tmp/Gau-1335941.rwf
/home/server023/programs/tmp/Gau-1615706.rwf
/home/server023/programs/tmp/Gau-149151.rwf
/home/server023/programs/tmp/Gau-308143.rwf
/home/server023/programs/tmp/Gau-1285517.rwf
/home/server023/programs/tmp/Gau-2048591.rwf
/home/server023/programs/tmp/Gau-787895.rwf
/home/server023/programs/tmp/Gau-3587091.rwf
/home/server023/programs/tmp/Gau-152609.rwf
/home/server023/programs/tmp/Gau-2445197.rwf
/home/server023/programs/tmp/Gau-1831836.rwf
/home/server023/programs/tmp/Gau-1274620.rwf
/home/server023/programs/tmp/Gau-195014.rwf
/home/server023/programs/tmp/Gau-839323.rwf
/home/server023/programs/tmp/Gau-191541.rwf
/home/server023/programs/tmp/Gau-1335356.rwf
/home/server023/programs/tmp/Gau-1235087.rwf
/home/server023/programs/tmp/Gau-1095562.rwf
/home/server023/programs/tmp/Gau-2141336.rwf
/home/server023/programs/tmp/Gau-220480.rwf
/home/server023/programs/tmp/Gau-1274087.rwf
/home/server023/programs/tmp/Gau-123455.rwf
/home/server023/programs/tmp/Gau-1852428.rwf
/home/server023/programs/tmp/Gau-1096553.rwf
/home/server023/programs/tmp/Gau-1589678.rwf
/home/server023/programs/tmp/Gau-1092936.rwf
/home/server023/programs/tmp/Gau-839798.rwf
/home/server023/programs/tmp/Gau-1818128.rwf
/home/server023/programs/tmp/Gau-1274690.rwf
/home/server023/programs/tmp/Gau-1818316.rwf
/home/server023/programs/tmp/Gau-1094636.rwf
老师，出来这么多rwf，都要填进去嘛

作者
Author: Winnky 时间: 2025-4-24 11:32

陈AG 发表于 2025-4-13 16:32
/home/server023/programs/tmp/Gau-2499953.rwf
/home/server023/programs/tmp/Gau-1659287.rwf
/home/ ...

不用啊，这些是之前的，你找一下你这个的是哪个；找编号，你这个服务器上面应该有你这个任务的编号

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