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#1 2019-07-22 07:48:56
- prasanta13
- Member
- Registered: 2018-12-30
- Posts: 39
4.5.5 EDD map: In Silent Mode: Linux Shell script
Hello Everyone, I want to plot Electron Density Difference map in Multiwfn as told in 4.5.5. I want to use Linux batch processing since I have large amount of datas. I have made a sample script. It does generate a .cube file but vmd can not load the file as the cube file is corrupted. I am sending the script, if possible correct the script and help me.
Multiwfn XXXX.fchk > XXXX.cub
5
0
2
-,ZZZZ.fchk
-,YYYY.fchk
1
3
4
0.001
2
EOF
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#2 2019-07-23 06:06:52
Re: 4.5.5 EDD map: In Silent Mode: Linux Shell script
Your input stream is not correct. The commands should be:
Multiwfn XXXX.fchk << EOF
5
0
2
-,ZZZZ.fchk
-,YYYY.fchk
1
3
2
EOF
After running it, you will have density.cub in current folder. Then you can use "mv" command to rename it.
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#3 2019-07-27 13:59:30
- prasanta13
- Member
- Registered: 2018-12-30
- Posts: 39
Re: 4.5.5 EDD map: In Silent Mode: Linux Shell script
I did exactly.
I calculated the steps but returned with an error.
forrtl: severe (24): end-of-file during read, unit -4, file /proc/14626/fd/0
Image PC Routine Line Source
Multiwfn 0000000001B9BCAB Unknown Unknown Unknown
Multiwfn 0000000001BCA058 Unknown Unknown Unknown
Multiwfn 0000000000902130 Unknown Unknown Unknown
Multiwfn 00000000008D8EA5 Unknown Unknown Unknown
Multiwfn 0000000000430422 Unknown Unknown Unknown
libc-2.27.so 0000147BBCB1BB97 __libc_start_main Unknown Unknown
Multiwfn 0000000000430329 Unknown Unknown Unknown
And the program stopped.
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#5 2019-07-30 14:34:26
- prasanta13
- Member
- Registered: 2018-12-30
- Posts: 39
Re: 4.5.5 EDD map: In Silent Mode: Linux Shell script
Okay sir, I got it..
Thanks again.
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