Multiwfn forum

tanoury

Member

Registered: 2021-09-07

Posts: 3

nthreads not being read from settings.ini

Hi,
I'm new to Multiwfn. I have installed 3.8-dev from source on a RHEL 7 system. I ran a job on a node that had 8 cores. I changed nthreads to 'nthreads=8', but Multiwfn still ran the job on 4 threads. I also tried the v 3.7 Linux binary and experienced the same problem. Is there a reason settings.ini is not being read?

Thank you,
Jerry

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: nthreads not being read from settings.ini

Hello,

You should set "Multiwfnpath" environment variable to the folder where settings.ini exists. This point has been mentioned in Section 2.1.2 of Multiwfn manual. When Multiwfn failed to locate settings.ini, default settings will be used.

Best regards,

Tian

tanoury

Member

Registered: 2021-09-07

Posts: 3

Re: nthreads not being read from settings.ini

Dear Tian,
I set my paths correctly and the path to my Orca orca_2mkl was found and is being read correctly (I am using Orca gbw files). However, 'nthreads=12' still has the code running on 4 cores only.

Best regards,
Jerry

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: nthreads not being read from settings.ini

Please make sure that there is a space after the equal sign, namely it should be "nthreads= 12" rather than "nthreads=12".