Error occurred when running USPEX10.5 with VASP for genralized meta-dynamics computation

[Ming-Hui Shang]

Dear all

Recently, i installed USPEX-v10.5 by runing install.sh combined MATLAB runtime R2016b.

Several examples provied by the USPEX package have been successfully replicated. 

For example, computating job of EX14 has been conducted for predicting the structures with low energies and exploring the mechanism of crystal structure transition. And the USPEX_IS_DONE was generated in the working directory.

However, error as indicated in the attached nohup.out occured when i migrated the same approach to my own research system, where the main error i think is like below.

*******************************************************************************************

OMP: Warning #181: OMP_STACKSIZE: ignored because KMP_STACKSIZE has been defined
Error using META_createORG_System (line 118)
Assertion failed.

Error in META_CreateORGStruc (line 49)

Error in META_Start (line 19)

Error in USPEX (line 47)

MATLAB:assertion:failed

*******************************************************************************************

Related input files (including INPUT.txt for USPEX, INCAR, POSCAR_1 and POTCARs for VASP, and job submiting scripts CsSnI3-tetra-GeneralizedMetadynamics_vasp.sh and submitJob_local.py, and the job status checking python file) are attached below. The output file (nohup.out) are presented as well. Furthermore, other two output file NOT_YET and still_running were also generated. Except that above, there is no dinrectory named results generated.

Can you please kindly give me some guidence to fix the problem ?

Thanks a lot for your time.

Ming-Hui

Ningbo

China

May 7th, 2024