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mailhexu / TB2J

a python package for computing magnetic interaction parameters
BSD 2-Clause "Simplified" License
67 stars 29 forks source link

illegal instrucion (core dumped) #16

Closed lili-ph closed 1 year ago

lili-ph commented 1 year ago

dear developer,

I did a non-collinear calculation with epenmx for a unit cell of 12 atom. I encountered this problem with tb2j-openmx :

Loading from scfout file OK! starting to calculate exchange. Green's function calculation started. Illegal instruction (core dumped)

These are the details of my pc: memory 64 GiB processor intel xeon(R) CPU E5-2620 v2 @ 2.10GHz * 24

How can I fix this problem? Thank you in advance for your help

mailhexu commented 1 year ago

Hi, Illegal instruction usually happens when the program is compiled on a machine different from the one you're running the code on, and the two machines have different instruction set. Likely the compilation machine is newer. Since it is during the step of computing the Green's function, it is likely that it is numpy or scipy are not the right version. Could you try doing it on another computer? Or try a different way to install numpy/scipy (use conda for example). Best wishes, HeXu

lili-ph commented 1 year ago

Dear HeXu, Thank you very much for this quick reply. Your advice was absolutely correct. I deleted the program and recompiled it and now it is working. With best regards, Lili