Multiwfn forum

G_a_y_a_t_h_r_i7421

Member

From: Chennai, India.

Registered: 2026-08-25

Posts: 2

Website

Clarification regarding sobEDA.sh script and memory issues.

Dear Professor,

I am using the sobEDAw.sh script with Multiwfn and Gaussian for energy decomposition of a molecular complex. I have read the sobEDA paper and understood the flow of the calculation procedure. My issue is specifically related to the Gaussian memory and processor settings in the generated input files.

My system contains 213 atoms, divided into 2 fragments. I modified the script as per the sobEDAw analysis requirements, using the complex basis set.

After submitting the script, I got a "segmentation violation" error. I manually edited the memory and number of processors in the template.gjf file, after which the fragment calculations completed successfully.

However, during the promolecule state function calculation, I got the same segmentation violation error again. The .chk file was reported as invalid, and its file size was also unusually small. I was able to run the promol.gjf file manually by adjusting the memory and processor settings myself, but I'm unable to carry this fix forward to the remaining calculations.

I also tried modifying the script itself so that the memory and processor requirements would be automatically written into all subsequent input files, but I haven't been able to get this to work.

Could you please guide me on how to resolve this issue? I've attached the link to the relevant files for your reference.
Drive link: https://drive.google.com/drive/folders/ … drive_link

Thank you very much for your help.

Best regards,
K. Gayathri

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,282

Website

Re: Clarification regarding sobEDA.sh script and memory issues.

Dear K. Gayathri,

I cannot immdiately access your files because the webpage shows "You need access..." interface, perhaps verification step is needed. You can also send the files as attachment to my E-mail.

Usually DFT single-point calculations (except for double-hybrid functionals) in Gaussian 16, even for 213 atoms, do not need very large memory, as long as the basis set is not extremely large.

My suggestions:
(1) Simply set proper %nproc and %mem in template.gjf, which should be enough for the entire system, and you do not need to manually modify the template for different fragments
(2) I suggest first trying 6-31G* or def2-SVP and check if the energy decomposition can smoothly finish. If yes, then further enlarge the basis set.
(3) Sometimes the default memeory limit for formchk is not enough, which may cause segmentation violation. please run

export GAUSS_MEMDEF=20GB

before execute the sobEDA script.
(4) If segmentation violation was caused by the steps of invoking Multiwfn, please make sure that you have carefully configurated the running environment for Multiwfn as described in Section 2.1.2 of Multiwfn manual.
(5) Please carefully check Section "1 Prerequisite" in the sobEDA tutorial document, so that all requirements are fully satisfied.

Best,

Tian

G_a_y_a_t_h_r_i7421

Member

From: Chennai, India.

Registered: 2026-08-25

Posts: 2

Website

Re: Clarification regarding sobEDA.sh script and memory issues.

Dear Professor,

Thank you for your efforts. I have executed the command for memory allocation, and it worked.

The calculation has completed successfully.

Best,
Gayathri