Multiwfn forum

jroy280

Member

Registered: 2024-12-14

Posts: 1

Automation of Multiwfn Scripts

Hi,

I was trying to extract the MO contribution with the use of the following script in WSL terminal:

----------------------------------
#!/bin/bash

cat << EOF >> contri.txt
18
15
y
0
EOF

for inf in *.out ;do

.././Multiwfn.exe ${inf} < contri.txt
#rm ./contri.txt -f

done
------------------------------------

./filename.sh

I am getting this error message:

19 Orbital localization analysis 20 Visual study of weak interaction
21 Energy decomposition analysis
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
forrtl: An attempt was made to move the file pointer before the beginning of the file.
forrtl: severe (39): error during read, unit -4, file CONIN$
Image PC Routine Line Source
Multiwfn 00007FF635573ADF Unknown Unknown Unknown
Multiwfn 00007FF635525A20 Unknown Unknown Unknown
Multiwfn 00007FF63511DC7D Unknown Unknown Unknown
Multiwfn 00007FF635EEA04E Unknown Unknown Unknown
Multiwfn 00007FF6361B71D4 Unknown Unknown Unknown
KERNEL32.DLL 00007FF9AEA37374 Unknown Unknown Unknown
ntdll.dll 00007FF9B087CC91 Unknown Unknown Unknown
forrtl: severe (28): CLOSE error, unit -4, file "Unknown"

Would you please direct me where I did the mistake?

Thanks,
Jroy

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,873

Website

Re: Automation of Multiwfn Scripts

Dear Jroy,

I cannot easily identify the reason from this output. I never use WSL, which is not a very standard Linux environment. Please try to use native Linux, or Linux guest system in virtual machine, or the Bash shell provided by cmder.

Best regards,

Tian