[QE-users] Error in neb.x - double free or corruption

Suraj P surajp at iitkgp.ac.in
Sun Sep 15 21:01:40 CEST 2024


Dear QE users,
Im trying to perform the NEB calculation for determining the transition state involved in the Hydrogenation of cresol molecule adsorbed onto a Ni-Cu bimetallic surface. I have relaxed the FIRST IMAGE and LAST IMAGE separately.
While performing neb.x Im getting the following error :
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*** Error in `neb.x': double free or corruption (!prev)
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I have checked by changing the compiler from openmpi-5.0.3 to intel-mpi-2020-v4. However, the error persists. The version of QE that Im using is quantum_espresso-6.8.
Im have attached the input, the batch script, and the output file. 

Input file  : https://drive.google.com/file/d/1hp-pj1bXKQVCbdd_VwfSRM719aT8-e_c/view?usp=sharing
Scriprt file: https://drive.google.com/file/d/1uQ-DqolCCm5wae0-hKkYYCRjeLFWUZfl/view?usp=sharing
Output file : https://drive.google.com/file/d/1KpUgngJ61ZaJXdlrGRCBAEa0O_WRYkhc/view?usp=drive_link

Kindly help me to troubleshoot the problem.

Suraj
Research student,
IIT Kharagpur  


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