Tinker error in array size for keeping total charge integer

[misterbrandonwalker]

30e_n1_tr2.key_2.txt 30e_n1_tr2.xyz_2.txt 30e_n1_tr2.pot.txt

Hello,

I noticed this issue with potential.x, I am guessing its complaining because poltype is using large atom type number values?

• Brandon potential.x 6 30e_n1_tr2.xyz_2 -k 30e_n1_tr2.key_2 30e_n1_tr2.pot N 0.1 At line 1595 of file potential.f Fortran runtime error: Index '426' of dimension 1 of array 'equiv' above upper bound of 80

[jayponder]

Hi Brandon,

This is now fixed, and the fix has been pushed to the release repo. It was a simple misallocation of an array I added very recently to keep track of equivalent atom types.

Thanks, Jay

[misterbrandonwalker]

Thanks! :)

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From: Jay Ponder notifications@github.com Sent: Friday, December 11, 2020 1:59:58 AM To: TinkerTools/tinker tinker@noreply.github.com Cc: Brandon Walker bdw2292@utexas.edu; Author author@noreply.github.com Subject: Re: [TinkerTools/tinker] Tinker error in array size for keeping total charge integer (#75)

Hi Brandon,

This is now fixed, and the fix has been pushed to the release repo. It was a simple misallocation of an array I added very recently to keep track of equivalent atom types.

Thanks, Jay

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