Multiwfn forum

zander_z

Member

Registered: 2024-05-02

Posts: 5

segmentation fault during NTO analysis for ORCA SF-TDDFT

Hi,

I'm using Multiwfn for NTO analysis from ORCA SF-TDDFT output. I encountered segmentation fault during the analysis: (output attached)

Calculating local term of density matrix...
Calculating cross term of density matrix...
forrtl: severe (174): SIGSEGV, segmentation fault occurred----]    50.0 %     |
Image              PC                Routine            Line        Source
multiwfn           00000000020257F3  Unknown               Unknown  Unknown
libpthread-2.31.s  000014934C25C910  Unknown               Unknown  Unknown
multiwfn           00000000011AF5FC  mkl_blas_def_xdge     Unknown  Unknown
multiwfn           00000000010EFA5E  Unknown               Unknown  Unknown
multiwfn           00000000010E6574  Unknown               Unknown  Unknown
multiwfn           000000000044312F  Unknown               Unknown  Unknown
multiwfn           0000000000986AF1  Unknown               Unknown  Unknown
multiwfn           0000000000968189  Unknown               Unknown  Unknown
multiwfn           0000000000854327  Unknown               Unknown  Unknown
multiwfn           000000000042B922  Unknown               Unknown  Unknown
libc-2.31.so       000014934C08424D  __libc_start_main     Unknown  Unknown
multiwfn           000000000042B829  Unknown               Unknown  Unknown

I have set ulimit -s unlimited. Running cat /proc/sys/kernel/shmmax returns 18446744073709551615

For one molecule (44 atoms), the NTO analysis can be done successfully for the excited state 1 but had segmentation fault for the rest of states. The other molecule I tested (34 atoms), the NTO analysis encountered segmentation fault for any states during the step of calculating cross term of density matrix.

I suspect it's due to some sort of insufficient memory, but I don't know what's the limiting part and how to adjust.

Thank you for your help!

Last edited by zander_z (2024-05-02 04:03:57)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: segmentation fault during NTO analysis for ORCA SF-TDDFT

Hello,

Please note that Multiwfn manual indicated: "Note: If ulimit -s unlimited does not work properly on your system, try to use ulimit -Sn unlimited instead"
So, please try "ulimit -Sn unlimited"

zander_z

Member

Registered: 2024-05-02

Posts: 5

Re: segmentation fault during NTO analysis for ORCA SF-TDDFT

Hello,

Please note that Multiwfn manual indicated: "Note: If ulimit -s unlimited does not work properly on your system, try to use ulimit -Sn unlimited instead"
So, please try "ulimit -Sn unlimited"

Thanks for your reply! I forgot to mention that ulimit -Sn unlimited didn't work as well.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: segmentation fault during NTO analysis for ORCA SF-TDDFT

Please compress your input files and send me via E-mail, I will test