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: 1,854

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