Baudilio Tejerina wrote:
Hello:
I'm trying to run a simulation that crashes with the message below.
At this point, I'm not a the level of being able to interpret the error
so, I'm uncertain whether is caused by an ill-conditioned model ( input
) or an actual bug in the code.
There's a third hypothesis - the domain decomposition (DD) algorithm
requires various parameters that you can give to mdrun to make it cope
better with atypical simulation systems. You can experiment with them.
To help further, we'd have to know more about your simulation system,
equilibration protocol, execution environment and mdrun command line.
Mark
I would enormously appreciate if someone can give me a hands with this.
Sincerely,
Baudilio
-------------------------------------------------------
Program mdrun_mpi_d, VERSION 4.0.5
Source code file: domdec.c, line: 2592
Fatal error:
The X-size of the box (9.999306) times the triclinic skew factor
(1.000000) is smaller than the number of DD cells (4) times the smallest
allowed cell size (2.500000)
-------------------------------------------------------
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