Queries about input and output files, running specific calculations, etc.
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jpg
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#1
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by jpg » Mon May 12, 2025 6:08 pm
Hi a user at SDSC on the expanse cluster ( www.sdsc.edu) ran a job with vasp 5.4.4 and it core dumped at the beginning of the job. There was a reference to invalid memory references (not oom), but just to make sure I reduced the number of cores on the node to see if it was a memory issue, but that didn't help. I also tried vasp 6.2.1 and got the identical result. The input and output files are in the attached tar file.
Thanks,
Jerry
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jonathan_lahnsteiner2
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#2
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by jonathan_lahnsteiner2 » Tue May 13, 2025 10:44 am
Dear jpg,
I checked your input files. In your POSCAR you have an atomic species H with zero atoms. This is not allowed in VASP. I you have an atom type with zero atoms you have to entirely remove it from your POSCAR file. Also don't forget to adapt your POTCAR file accordingly.
All the best Jonathan