Multiwfn forum

wenjian

Member

Registered: 2019-05-25

Posts: 3

It fails to load molden file

Hi,

I want to calculate partial charges of atoms in a large molecule. I obtain the molden file from orca_2mkl (version 4.0.1) and try to run in the HPC platform. It crashes at loading the molden file at the step of generating density matrix... I have tried tests on small molecules (i.e. CO and PhOH), and they have been done successfully without any problem (AIM and ADCH). I hope I can have some suggestions from you about this issue.

Kind regards,

wenjian

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,760

Website

Re: It fails to load molden file

Dear wenjian,

If you are using Linux version of Multiwfn, please make sure that you have configured your system according to Section 2.1.2 of manual, otherwise due to limitation of memory that can be utilized, Multiwfn may crash during loading large file.

If you are using Windows version while you also encounter the problem you mentioned, please change to ORCA 4.1.2 and check if the problem could be avoided. If Multiwfn still doesn't work, please compress the molden file and send it to my mail box, which can be found at the first page of manual.

Best regards,

Tian

wenjian

Member

Registered: 2019-05-25

Posts: 3

Re: It fails to load molden file

Dear Tian,

Thank you so much for your suggestions. I´m a CentOS Linux user and I have added stacksize line to the .bashrc file and applied ORCA 4.1.2 to have a try. It shows the same issue that the job crashes at the step of generating density matrix. But it works for a small molecule of PhOH. I send the molden file to your email. Thanks a lot for help.

Best regards,
Wenjian

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,760

Website

Re: It fails to load molden file

Dear Wenjian,

As you can see from below output, in my system CentOS 7.4 64bit, Multiwfn 3.6 is able to normally load your file, my system was exactly configured in the way as described in Section 2.1.2 of the manual. Please double check if you have ommitted some steps.

Multiwfn -- A Multifunctional Wavefunction Analyzer Version 3.6, release date: 2019-May-21 Project leader: Tian Lu (Beijing Kein Research Center for Natural Sciences) Below paper *MUST BE CITED* if Multiwfn is utilized in your work: Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012) Multiwfn official website: //www.umsyar.com/multiwfn Multiwfn English forum: //www.umsyar.com/wfnbbs Multiwfn Chinese forum: http://bbs.keinsci.com/wfn ( The number of threads: 4 Current date: 2019-05-29 Time: 05:01:47 ) Please wait... Loading various information of the wavefunction This file is recognized to be generated by ORCA because there is "orca" word in title line. Special treatments are applied... Loading basis set definition... The highest angular moment basis functions is F All D basis functions are spherical harmonic type All F basis functions are spherical harmonic type Loading orbitals... The actual number of Alpha/Beta orbitals read: 1759 / 1759 Converting basis function information to GTF information... Generating overlap matrix... Back converting basis function information from Cartesian to spherical type... Generating density matrix... Total/Alpha/Beta electrons: 347.0000 174.0000 173.0000 Net charge: -1.00000 Expected multiplicity: 2 Atoms: 77, Basis functions: 1759, GTFs: 2774 This is unrestricted single-determinant wavefunction Orbitals from 1 to 1759 are alpha, from 1 to 174 are occupied Orbitals from 1760 to 3518 are beta, from 1760 to 1932 are occupied Loaded test.molden.input successfully! Formula: H28 C44 N4 Fe1 Molecule weight: 668.56492 ************ Main function menu ************ 0 Show molecular structure and view orbitals 1 Output all properties at a point ...

Best regards,

Tian

wenjian

Member

Registered: 2019-05-25

Posts: 3

Re: It fails to load molden file

Dear Tian,

Thanks a lot for your help. I have configured the system exactly according to the introduction in section 2.1.2 and now it works very well.

Best regards,
Wenjian

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,760

Website

Re: It fails to load molden file

Dear Tian,

Thanks a lot for your help. I have configured the system exactly according to the introduction in section 2.1.2 and now it works very well.

Best regards,
Wenjian

Great, I am happy to know this!