malloc during BOLTZTRA (Pproperties)
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Here is an old input that caused malloc on two different computer systems (I think one of these was Cineca, but that one was run for me by my colleague). I do not need the result of this calculation anymore, but I was told to share it during Crystal school this autumn.
malloc.d3
sb_wyckoff_tzvp.f9 -
Thanks!
Could you share also the .d12 CRYSTAL input that generated the .f9 file? -
Hello!
I found the source file. I have also learned that the .f9 was calculated with Crystal17, and that malloc happened in Props17, not in Props23 (I am likewise not sure whether the calculation that failed for my colleague was done using v17 or v23). This might have been a limitation of the machine that I was using, because the same calculation didn't crash with NEWK 36 72.
malloc.d12I am sorry if that turns out irrelevant, and of no use in the current version of Crystal.
