Multiwfn forum

amritachatto

Member

Registered: 2024-08-12

Posts: 1

Multiwfn crashes when loading .fchk files

Hello Tian,
I have been running Multiwfn on a supercomputer (software installed as a module) in batch mode through a bash script with .fchk files as input. The software seems to be working with a few structures and not with others. The error output when running Multiwfn in both batch/silent mode and interactive mode is the same as shown below:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
Multiwfn           00000000020BE6F3  Unknown               Unknown  Unknown
libpthread-2.28.s  00007F76B3ED7CF0  Unknown               Unknown  Unknown
Multiwfn           0000000000551958  Unknown               Unknown  Unknown
Multiwfn           000000000077C404  Unknown               Unknown  Unknown
Multiwfn           0000000000710B92  Unknown               Unknown  Unknown
Multiwfn           00000000008529C5  Unknown               Unknown  Unknown
Multiwfn           0000000000431822  Unknown               Unknown  Unknown
libc-2.28.so       00007F76B3B3AD85  __libc_start_main     Unknown  Unknown
Multiwfn           0000000000431729  Unknown               Unknown  Unknown

I am using Multiwfn version 3.8. Here is a snippet of the bash script I am using to run Multiwfn in batch mode to give molecular ESP minima and maxima values:

#!/bin/bash

## Job parameters
#SBATCH -p shared
#SBATCH -c 4
#SBATCH --mem=10G
#SBATCH --gres=tmp:10G
#SBATCH -J MWFN_AC
#SBATCH -t 00-00:30:00

## Errors and outputs
#SBATCH -o output_%j.out
#SBATCH -e errors_%j.err

module load multiwfn/3.8

mkdir multiwfn_inputs
cd fchk_files
cp *.fchk ../multiwfn_inputs
cd ../multiwfn_inputs
for i in *.fchk; do mkdir ${i%.fchk}; mv $i ${i%.fchk}; done
for j in */
do cd $j
for x in *.fchk
do echo Running ${x} ...; echo -e "12\n0\n2\n6\n5\nESP.pdb\n-1\n-1\nq\n" | Multiwfn ${x} > ./${x%.fchk}_ESP.txt
mv ESP.pdb ${x%.fchk}.pdb
done
cd ../
done

The single point Gaussian calculations for all test systems were done with the same functional and basis set combination (wB97XD/Def2QZVPP). The systems tested were small organic molecules of similar size. The software works for 2-acetamidobenzamide, methanol and paracetamol. It crashes with picolinamide, benzamide, and nicotinamide.

I can share the .fchk files with you by email if that might be helpful.

Thanks very much

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Multiwfn crashes when loading .fchk files

I think you didn't correctly configuration the running environment, please check Section 2.1.2 of Multiwfn manual on how to install Multiwfn in a fully correct way.