“std::length_error” when calculating overlap matrix of huge structure #5978
Description
Details
I tried to obtain the overlap matrix of a twisted 2D system with an size of 9604 atoms using cpu, but an error message returned:
OMP_NUM_THREADS=8 mpirun -n 4 abacus
ABACUS v3.9.0 Atomic-orbital Based Ab-initio Computation at UStc Website: http://abacus.ustc.edu.cn/ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop Commit: a2d9092 (Sat Dec 28 03:55:16 2024 +0800)Wed Mar 5 19:15:30 2025
MAKE THE DIR : OUT.ABACUS/
RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 5218 CPU @ 2.30GHz
dft_functional readin is: hse
dft_functional in pseudopot file is: PBE
Please make sure this is what you need
DONE(189.028 SEC) : SYMMETRY
DONE(189.64 SEC) : INIT K-POINTS
terminate called after throwing an instance of 'std::length_error'
terminate called after throwing an instance of 'std::length_error'
what(): vector::_M_default_append what(): vector::_M_default_appendterminate called after throwing an instance of 'std::length_error'
what(): vector::_M_default_append
terminate called after throwing an instance of 'std::length_error'
what(): vector::_M_default_append===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 156859 RUNNING AT cn1604
= EXIT CODE: 134
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
I tried to use only 1 process again but this error repeated. With the same INPUT and KPT file, after reduction of the atom number from 9604 to 4604, the error disappeared and the overlap matrix calculation successed. So this error should related to the system size. How can I calculate structures with large size?
The abacus version is 3.9.0, and it is run at CenOS 7 system with 500G memory. INPUT, KPT and STRU are attched.
Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html
- Yes, I have read the FAQ part on online manual.
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