Asap crashes when system size is bigger than ~500 atoms
When running Langevin MD on a system larger than ~500 atoms I get the following error
Basics/NeighborCellLocator.cpp:554: const std::vector<std::pair<int, int>, std::allocator<std::pair<int, int>>> &AsapNS::NeighborCellLocator::makeNbCells(int, std::vector<std::pair<int, int>, std::allocator<std::pair<int, int>>> &) const: Assertion 'xlatvec == translationTable[xlat]' failed.
terminate called after throwing an instance of 'AsapNS::AssertionFailed'
Aborted (core dumped)
I only get this error when running with python
, not with asap-python
. Asap has been compiled to allow parallel calculations.
My system is the cluster computer system at University of Copenhagen.
$ uname -a
Linux fend05.cluster 2.6.32-642.6.2.el6.x86_64 #1 SMP Wed Oct 26 06:52:09 UTC 2016 x86_64 x86_64 x86_64 GNU/Linux
$ python
Python 2.7.8 |Anaconda 2.1.0 (64-bit)| (default, Aug 21 2014, 18:22:21)
[GCC 4.4.7 20120313 (Red Hat 4.4.7-1)] on linux2
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>>> import ase
>>> import asap3
>>> ase.__version__
'3.13.0'
>>> asap3.__version__
'3.10.6'
I have not narrowed down the exact minimum number of atoms to reproduce the crash, but it works at 343 (7^3) atoms and not at 512 (8^3) atoms.
The script I used to test this is here: https://gist.github.com/KPLauritzen/f09af6ba141bc559c45e0d04ee4462b4
I am happy to supply more details if it is needed.