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Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Errors in load_ref #259

Open Lewis-Hutton1 opened 1 year ago

Lewis-Hutton1 commented 1 year ago

I have been attempting to use BAGEL to calculate forces with XMS-CASPT2. However, I'm getting the following error "malloc.c:3852: _int_malloc: Assertion `chunk_main_arena (bck->bk)' failed."

I have isolated this error to the load_ref section of the input, as starting from a HF calculation means the job runs normally. I also don't believe this is a memory problem as the same issue arises when a 2,2 active space is used and the calculation can run without the archive file. The error arises with multiple different archive files and also happens when starting from a molden file. Any help you can give on this is much appreciated.

I have attached input files starting from both an archive file and a molden file, the archive file, and the molden file if you wish to reproduce this.

FILES.tar.gz

shiozaki commented 1 year ago

What is the compiler you used to compile Boost? And is it the same as the one you used to compile bagel? They often need to be compatible.

second, report here the configure options you used and the complete output from configure.

third show me the result of echo LD_LIBRARY_PATH

shiozaki commented 1 year ago

Also make sure the reference file was generated by the same version of bagel on the same machine.

Due to time constraints I don’t have time to look into the files