可以让Gaussian用户懒惰到家的一些脚本

yjcmwgk

以前我发过查看当前服务器状态的脚本，这个是我写的（http://bbs.keinsci.com/forum.php?mod=viewthread&tid=1323）
论坛里也有人给出了批量提交Gaussian任务的脚本，这个不是我（http://bbs.keinsci.com/forum.php?mod=viewthread&tid=520）
论坛里甚至给出了“无耻”的抢资源提交Gaussian任务的脚本，这个更不是我啊（http://bbs.keinsci.com/forum.php?mod=viewthread&tid=1433）
假期好无聊，我就寻思着还能干什么呢？
于是写了个“只要登录就能查看你的Gaussian任务状态”的脚本。
@jiewei
正文开始
首先，我们需要一个“查看最近被修改或被新建的文件的文件名”的命令。
这个命令被命名为n吧，取new的第一个字母：

1. 
   
2. if [ $1 = "-h" ]; then
   
3. echo
   
4. echo
   
5. echo "___________New or Changed Files in the Last Hour _________________"
   
6. echo
   
7. find /home -type f -mmin -1500 -ls | grep -v '/tmp' | grep -v 'bash' | grep -v 'lastnotifi'| grep -v 'viminfo' | awk '{print "Time:",$8,$9,$10,"------>",$11}'
   
8. echo "__________________________________________________________________"
   
9. echo
   
10. elif [ $1 = "-d" ]; then
    
11. echo
    
12. echo
    
13. echo "___________New or Changed Files in the Last 24 Hours______________"
    
14. echo
    
15. find /home -type f -mmin -24 -ls | grep -v '/tmp' | grep -v 'bash' | grep -v 'lastnotifi'| grep -v 'viminfo' | awk '{print "Time:",$8,$9,$10,"------>",$11}'
    
16. echo "__________________________________________________________________"
    
17. echo
    
18. elif [ $1 = "-w" ]; then
    
19. echo
    
20. echo
    
21. echo "___________New or Changed Files in the Last Week__________________"
    
22. echo
    
23. find /home -type f -mmin -10000 -ls | grep -v '/tmp' | grep -v 'bash' | grep -v 'lastnotifi'| grep -v 'viminfo' | awk '{print "Time:",$8,$9,$10,"------>",$11}'
    
24. echo "__________________________________________________________________"
    
25. echo
    
26. elif [ $1 = "-m" ]; then
    
27. echo
    
28. echo
    
29. echo "___________New or Changed Files in the Last Month_________________"
    
30. echo
    
31. find /home -type f -mmin -40000 -ls | grep -v '/tmp' | grep -v 'bash' | grep -v 'lastnotifi'| grep -v 'viminfo' | awk '{print "Time:",$8,$9,$10,"------>",$11}'
    
32. echo "__________________________________________________________________"
    
33. echo
    
34. elif [ $1 = "-min" ]; then
    
35. echo
    
36. echo
    
37. echo "___________New or Changed Files in Last Minite____________________"
    
38. echo
    
39. find /home -type f -mmin -1 -ls | grep -v '/tmp' | grep -v 'bash' | grep -v 'lastnotifi'| grep -v 'viminfo' | awk '{print "Time:",$8,$9,$10,"------>",$11}'
    
40. echo "__________________________________________________________________"
    
41. echo
    
42. elif [ $1 = "-y" ]; then
    
43. echo
    
44. echo
    
45. echo "___________New or Changed Files in Last Year  _____________________"
    
46. echo
    
47. find /home -type f -mmin -550000 -ls | grep -v '/tmp' | grep -v 'bash' | grep -v 'lastnotifi'| grep -v 'viminfo' | awk '{print "Time:",$8,$9,$10,"------>",$11}'
    
48. echo "__________________________________________________________________"
    
49. echo
    
50. else
    
51. echo "You input the WRONG Expression."
    
52. echo "Usage: n [option]"
    
53. echo "options:  -min, -h, -d, -w, -m, -y"
    
54. fi
    

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上述文件被命名为search_new_or_changed_files.sh

然后，去.bashrc加入这么两句话

1. alias t="echo;uptime;echo;ps aux|grep -v '0.0  0.0'"
   
2. alias n="sh search_new_or_changed_files.sh"
   

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好啦，命令n建立完毕（其实我还同时建立了一个t命令）
稍微解释一下：

1. n -min 查看最近一分钟内新建的文件
   
2. n -h 查看最近一小时内新建的文件
   
3. n -d 查看最近一天内新建的文件
   
4. n -w 查看最近一周内新建的文件
   
5. n -m 查看最近一月内新建的文件
   
6. n -y 查看最近一年内新建的文件（此参数慎用！！！！！！！！！！！！）
   

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如果你需要查看最近被新建或者被修改的文件是什么，这个命令可以直接用的。
其实到现在为止还跟高斯没啥关系呢

然后打开.bash_profile，加入以下行

1. echo "_________Working Program__________________________________________"
   
2. t
   
3. echo "__________________________________________________________________"
   
4. 
   
5. n -m
   
6. 
   
7. n -m | grep ".log" | awk '{print $6}'> tmp_logfile_name
   
8. echo "_________Gausssian Output Files in the Last Month_________________"
   
9. while read line
   
10. do
    
11.   echo
    
12.   echo $line
    
13.   grep " # " $line
    
14.   grep " #p " $line
    
15.   grep " #P " $line
    
16.   grep " #n " $line
    
17.   grep " #N " $line
    
18.   grep " #t " $line
    
19.   grep " #T " $line
    
20.   grep "Normal termination" $line
    
21.   grep "Error termination" $line
    
22.   echo "__________________________________________________________________"
    
23. done < tmp_logfile_name
    
24. 
    
25. rm -rf tmp_logfile_name
    

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好了，完毕。
只要登录服务器，服务器立刻甩给你这些信息
“我的负载有多重？我正在干什么活儿？我最近一个月新增的文件是谁？这些文件中，哪些是高斯的输出文件？这些输出文件的命令行是什么？它们是Normal termination还是Error Termination？”

举个例子吧，我登录服务器时候，我的服务器甩给我的信息如下：

1. 
   
2. Last login: Sun Aug  9 17:25:59 2015 from 192.168.100.1
   
3. 
   
4.   ________NODE 16______________________________________________
   
5. 
   
6.   Hey, I am NODE 16! I have 12 CPU cores and 64GB memories.
   
7.   DO NOT use %nproc>12 and %mem>60GB.
   
8. 
   
9.   Before executing your jobs, DO confirm that I am empty!
   
10. 
    
11.   If you are kind to me, I can work for you in a very long time.
    
12.   Now I am already pleased to serve you at any time.
    
13.   ______________________________________________________________
    
14. 
    
15. 
    
16. 
    
17. _________Working Program__________________________________________
    
18. 
    
19. 17:50:51 up 1 day, 22 min,  2 users,  load average: 0.00, 0.01, 0.05
    
20. 
    
21. USER        PID %CPU %MEM    VSZ   RSS TTY      STAT START   TIME COMMAND
    
22. gdm        3912  0.3  0.2 1760540 143064 ?      Sl   Aug08   4:32 gnome-shell --mode=gdm
    
23. __________________________________________________________________
    
24. 
    
25. 
    
26. ___________New or Changed Files in the Last Month_________________
    
27. 
    
28. Time: Jul 23 15:52 ------> /home/g/wcm/SubPc/Exercise/34-divine-twoboron-1.com
    
29. Time: Jul 27 04:26 ------> /home/g/wcm/SubPc/Exercise/34-divine-twoboron-1.chk
    
30. Time: Jul 29 19:44 ------> /home/g/wcm/SubPc/Exercise/25-e.fchk
    
31. Time: Jul 29 19:44 ------> /home/g/wcm/SubPc/Exercise/25-e.chk
    
32. Time: Jul 20 09:01 ------> /home/g/wcm/SubPc/Exercise/25-5-i-nn-ts-1.com
    
33. Time: Jul 22 06:29 ------> /home/g/wcm/SubPc/Exercise/25-5-i-nn-ts-1.log
    
34. Time: Jul 22 06:29 ------> /home/g/wcm/SubPc/Exercise/25-5-i-nn-ts-1.chk
    
35. Time: Jul 27 04:26 ------> /home/g/wcm/SubPc/Exercise/34-divine-twoboron-1.log
    
36. Time: Jul 29 19:36 ------> /home/g/wcm/Exercise/Cyx/9.com
    
37. Time: Jul 29 19:36 ------> /home/g/wcm/Exercise/Cyx/nohup.out
    
38. Time: Aug 3 15:41 ------> /home/g/wcm/Exercise/Cyx/9.log
    
39. Time: Aug 3 15:41 ------> /home/g/wcm/Exercise/Cyx/9.chk
    
40. Time: Jul 16 09:08 ------> /home/g/.ssh/known_hosts
    
41. Time: Jul 13 11:05 ------> /home/g/q/sh-15-07-04-shanghong-CAM-B3LYP.gjf
    
42. Time: Jul 13 11:58 ------> /home/g/q/sh-15-07-04-shanghong-CAM-B3LYP.log
    
43. Time: Jul 13 11:58 ------> /home/g/q/sh-15-07-04-shanghong.chk
    
44. Time: Jul 15 16:52 ------> /home/g/zly/S-f8bophf-td.chk
    
45. Time: Jul 15 16:52 ------> /home/g/zly/S-f8bophf-td.com
    
46. Time: Jul 15 16:52 ------> /home/g/zly/S-f8bophf-td.log
    
47. Time: Jul 15 17:02 ------> /home/g/zly/S-tdulfine.com
    
48. Time: Jul 15 17:27 ------> /home/g/zly/S-tdulfine.log
    
49. Time: Jul 16 09:06 ------> /home/g/zly/S-tdulfine.chk
    
50. Time: Jul 16 09:06 ------> /home/g/zly/S-tdulfine.fchk
    
51. Time: Jul 16 13:25 ------> /home/g/zly/sub-td.com
    
52. Time: Jul 16 22:25 ------> /home/g/zly/subC4-sp.log
    
53. Time: Jul 16 22:32 ------> /home/g/zly/subC4-sp.chk
    
54. Time: Jul 16 22:32 ------> /home/g/zly/subC4-sp.fchk
    
55. Time: Jul 17 08:39 ------> /home/g/zly/sub-sp.com
    
56. Time: Jul 17 08:43 ------> /home/g/zly/sub-sp.log
    
57. Time: Jul 17 08:53 ------> /home/g/zly/sub-sp.chk
    
58. Time: Jul 17 08:53 ------> /home/g/zly/sub-sp.fchk
    
59. Time: Jul 27 17:42 ------> /home/g/zly/sub-td.chk
    
60. Time: Jul 16 13:52 ------> /home/g/zly/sub-td.log
    
61. Time: Jul 27 10:38 ------> /home/g/zly/subC4-td.com
    
62. Time: Jul 27 11:09 ------> /home/g/zly/subC4-td.log
    
63. Time: Jul 27 17:42 ------> /home/g/zly/subC4-td.chk
    
64. Time: Jul 27 17:42 ------> /home/g/zly/sub-td.fchk
    
65. Time: Jul 27 17:42 ------> /home/g/zly/subC4-td.fchk
    
66. __________________________________________________________________
    
67. 
    
68. _________Gausssian Output Files in the Last Month_________________
    
69. 
    
70. /home/g/wcm/SubPc/Exercise/25-5-i-nn-ts-1.log
    
71. #p opt=(qst2,maxcycle=200,loose,maxstep=5) freq=noraman 6-311+g(d) scr
    
72. #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(d) Freq
    
73. Normal termination of Gaussian 09 at Tue Jul 21 10:27:26 2015.
    
74. Normal termination of Gaussian 09 at Wed Jul 22 06:29:55 2015.
    
75. __________________________________________________________________
    
76. 
    
77. /home/g/wcm/SubPc/Exercise/34-divine-twoboron-1.log
    
78. #p opt=(qst2,maxcycle=200,loose,maxstep=5) freq=noraman 6-311+g(d) geo
    
79. #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(d) Freq
    
80. Normal termination of Gaussian 09 at Sat Jul 25 11:56:03 2015.
    
81. Normal termination of Gaussian 09 at Mon Jul 27 04:26:18 2015.
    
82. __________________________________________________________________
    
83. 
    
84. /home/g/wcm/Exercise/Cyx/9.log
    
85. #p nmr=giao mpw1pw91/gen pop=nboread
    
86. __________________________________________________________________
    
87. 
    
88. /home/g/q/sh-15-07-04-shanghong-CAM-B3LYP.log
    
89. #p CAM-B3LYP lanl2dz td(nstates=30,conver=3)
    
90. Normal termination of Gaussian 09 at Mon Jul 13 11:58:11 2015.
    
91. __________________________________________________________________
    
92. 
    
93. /home/g/zly/S-f8bophf-td.log
    
94. #p td(nstates=50) m06/chkbasis geom=allcheck guess=read iop(9/46=48)
    
95. #p td(nstates=50) m06/chkbasis geom=allcheck guess=read iop(9/46=48)\\
    
96. Normal termination of Gaussian 09 at Mon Apr 20 18:35:55 2015.
    
97. __________________________________________________________________
    
98. 
    
99. /home/g/zly/S-tdulfine.log
    
100. #p b3p86/6-31g(d) geom=allcheck guess=read td(nstates=18) scf(conver=6
     
101. Normal termination of Gaussian 09 at Wed Jul 15 17:27:49 2015.
     
102. __________________________________________________________________
     
103. 
     
104. /home/g/zly/subC4-sp.log
     
105. #p 6-311g(d) m06 nosymm
     
106. Normal termination of Gaussian 09 at Thu Jul 16 22:25:47 2015.
     
107. __________________________________________________________________
     
108. 
     
109. /home/g/zly/sub-sp.log
     
110. #p 6-311g(d) m06 nosymm
     
111. Normal termination of Gaussian 09 at Fri Jul 17 08:43:21 2015.
     
112. __________________________________________________________________
     
113. 
     
114. /home/g/zly/sub-td.log
     
115. #p td=(nstates=14) 6-311g(d) iop(9/40=5,9/46=12) m06 nosymm
     
116. Normal termination of Gaussian 09 at Thu Jul 16 13:52:16 2015.
     
117. __________________________________________________________________
     
118. 
     
119. /home/g/zly/subC4-td.log
     
120. #p 6-311g(d) m06 nosymm td(nstates=16) scf(conver=6) iop(9/40=5,9/46=1
     
121. Normal termination of Gaussian 09 at Mon Jul 27 11:09:46 2015.
     
122. __________________________________________________________________
     
123. 
     

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备注1：我举的例子中，最前面有一段“欢迎词”，那是motd里的，你们无视它吧，非常个人的东西。
备注2：我在.bash_profile中写了两次"n -m"，这是查看最近一月内新建的文件。如果你想查看其他时间段，就把"-m"改成其他参数就好。

再举个例子吧，我自己把我的.bash_profile中写了两次"n -m"改成了"n -w"
效果如下

1. 
   
2. _________Working Program__________________________________________
   
3. 
   
4. 18:00:02 up 1 day, 31 min,  2 users,  load average: 0.00, 0.01, 0.05
   
5. 
   
6. USER        PID %CPU %MEM    VSZ   RSS TTY      STAT START   TIME COMMAND
   
7. gdm        3912  0.3  0.2 1760540 143064 ?      Sl   Aug08   4:34 gnome-shell --mode=gdm
   
8. root      68811  3.0  0.0 116536  3116 pts/0    Ss+  18:00   0:00 -bash
   
9. __________________________________________________________________
   
10. 
    
11. 
    
12. ___________New or Changed Files in the Last Week__________________
    
13. 
    
14. Time: Aug 3 15:41 ------> /home/g/wcm/Exercise/Cyx/9.log
    
15. Time: Aug 3 15:41 ------> /home/g/wcm/Exercise/Cyx/9.chk
    
16. __________________________________________________________________
    
17. 
    
18. _________Gausssian Output Files in the Last Week _________________
    
19. 
    
20. /home/g/wcm/Exercise/Cyx/9.log
    
21. #p nmr=giao mpw1pw91/gen pop=nboread
    
22. __________________________________________________________________
    

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是不是简洁多了？

又换了台电脑试了试，效果是这样的。证明通用性

lindlar

学习啦，谢谢！

aaa

懒成这样……新手永远学不会linux shell了高手为新手提供了太多懒惰的机会
再次证明80%的贡献来自20%的人

qczgzly

实测效果不错

zsu007

谢谢分享!

zidu113

感谢，

jiewei

哈哈，谢谢小卒为大家分享。 话说 你艾特我 我不是这个班的版主啊

yjcmwgk

jiewei 发表于 2015-8-12 11:00
哈哈，谢谢小卒为大家分享。 话说 你艾特我 我不是这个班的版主啊

那你当超版就多好⊙▽⊙

abdoman

我觉得可以写一个function，变量加个时间就行。

yjcmwgk

abdoman 发表于 2015-8-24 20:41
我觉得可以写一个function，变量加个时间就行。

说的好有道理！可是我笨啊！当时没想过func，直接复制粘贴了。
真正的起因是，我以前给自己写过这个脚本

1. echo "___________New or Changed Files in the Last 24 Hours______________"
   
2. echo
   
3. find /home -type f -mmin -1440 -ls | grep -v '/tmp' | grep -v 'bash' | grep -v 'lastnotifi'| grep -v 'viminfo' | awk '{print "Time:",$8,$9,$10,"------>",$11}'
   
4. echo "__________________________________________________________________"

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当我发现我需要多个时间选择的时候，我……我太懒了，我直接把以前的脚本拿来复制粘贴了……我实在是懒成猪啊事实上我对bash的掌握其实挺差的……

liyuanhe211

为什么那段欢迎词里表明有16线程的时候最好不要用超过12个？

yjcmwgk

liyuanhe211 发表于 2015-10-29 00:44
为什么那段欢迎词里表明有16线程的时候最好不要用超过12个？

原因很简单，因为你看错了。哈哈哈哈(ಡωಡ)hiahiahia 。
这个节点的名字叫做第十六号节点，也就是node 16。这个节点中有两个E5-2643v2共十二个真实核心