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 : _________________________________________________________ *** Error in `neb.x': double free or corruption (!prev) _________________________________________________________
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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
