Closed andrzejdoro closed 2 years ago
Thanks for noting this, it is indeed a bug with an easy fix, can you provide your input files so that I can make some tests on my end ?
We were testing on mmff.prm file from the repo (https://github.com/TinkerTools/tinker-hp/blob/master/v1.1/params/mmff.prm). I will ask our user if I'm allowed to submit txyz file.
Here are the input files: mmff-test.zip
Thanks for the files, I just pushed a fixed for the mmff force field.
Thank you very much for the fix. We have tested it and now it works.
Best regards, Andrzej Dorobisz ACC Cyfronet AGH, Poland
Hello, In our HPC centre, one of our users is trying to test Tinker-HP on mmff.prm file. However, it fails on both v1.1 and v1.2 versions.
We have investigated this issue and presumably found bugs in the code. Below, I'm pasting two tracebacks from v1.1 (for v1.2 they look very similar).
Traceback 1:
Traceback 2:
In the first case, we have found that:
in kanglem the loop is going from
1
tomaxbnd
(https://github.com/TinkerTools/tinker-hp/blob/master/v1.1/source/kangle.f#L681)the
maxbnd
is equal to4*n
(https://github.com/TinkerTools/tinker-hp/blob/master/v1.1/source/readxyz.f#L106)the size of the second dimension of
ibnd
array isnbond
(https://github.com/TinkerTools/tinker-hp/blob/master/v1.1/source/bonds.f#L196)finally,
nbond
cannot be greater than4*n
(https://github.com/TinkerTools/tinker-hp/blob/master/v1.1/source/bonds.f#L43)In the second case (next error after fixing loop range in kanglem):
in the kopbend subroutine in init phase, for
forcefield == "MMFF94"
a kopbendm is called https://github.com/TinkerTools/tinker-hp/blob/master/v1.1/source/kopbend.f#L115it is called before
call alloc_shared_opbend
which is allocatingiopb
arrayand this is why in the first access to
iopb
in kopbendm we receive the above error (https://github.com/TinkerTools/tinker-hp/blob/master/v1.1/source/kopbend.f#L437)Please, take a look at handling forcefield equal to "MMFF94" and consider some fixes. If there is something wrong on our side, we would be grateful if you can provide some working example with "mmff" file.
Best regards, Andrzej Dorobisz