8000 Crash with large number of point charges · Issue #193 · pyscf/pyscf · GitHub
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Crash with large number of point charges #193

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bogdanoff opened this issue Jun 14, 2018 · 1 comment
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Crash with large number of point charges #193

bogdanoff opened this issue Jun 14, 2018 · 1 comment

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@bogdanoff
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Some programs to generate point-charge embedding like Ewald can produce large arrays of charges , say ~10^5, to accurately reproduce the potential.
The usage of fakemol = gto.fakemol_for_charges(coords) in pyscf/qmmm/itrf.py cause an "out of memory" crash.
With the "debug" option crash does not happen.
If memory allocation is the correct behaviour of gto.fakemol, maybe a check can be added to switch to "debug" option if it is insufficient.
sunqm added a commit that referenced this issue Jun 15, 2018
@sunqm
Handle large number of MM particles (issue #193)
b8c67f3
@bogdanoff
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Fixed in b8c67f3.
Thank you, Qiming.

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