Hi,
I have been running pbsa on different systems and
on some computers I seem to be getting an error:
e.g. PBSA Warning: natom**2 exceeds integer limit (2147483647).
this is not kicking in at sqrt(2147483647) = approx 46340
but at approx 66000 atoms
This occurs with
PBSA VERSION 2022 UC Irvine
which appears to be the release that comes with ambertools24 and 25.
The calculation goes onto (apparently) complete OK, after about 16 minutes.
I have three questions really.
1) Is it possible to recompile with a tweak to allow for larger systems
and remove the warning?
2) Are the results OK, despite the warning?
3) These calculations take far less time than PBSA with sander (similar
options), and I wonder if this is to be
expected?
best wishes,
Mark
--
Prof. Mark R. Wilson
Department of Chemistry
University of Durham
South Road
Durham
DH1 3LE
=========================
Tel: +44 (0) 191 334 2144
Fax: +44 (0) 191 384 4737
=====================================================
https://www.dur.ac.uk/chemistry/staff/profile/?id=206
=====================================================
http://www.dur.ac.uk/mark.wilson
====================================
http://orcid.org/0000-0001-6413-2780
====================================
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 28 2025 - 13:30:02 PDT
