add warning about overflowing image flags and how to prevent that

This commit is contained in:
Axel Kohlmeyer
2024-07-12 23:43:14 -04:00
parent a0fb12c265
commit 1912083935
2 changed files with 34 additions and 0 deletions

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@ -113,6 +113,24 @@ simulation of a continuously extended system (extensional flow) can be
modeled using the :ref:`UEF package <PKG-UEF>` and its :doc:`fix modeled using the :ref:`UEF package <PKG-UEF>` and its :doc:`fix
commands <fix_nh_uef>`. commands <fix_nh_uef>`.
.. admonition:: Inconsistent trajectories due to image flags
:class: warning
When running long simulations while shearing the box or using a high
shearing rate, it is possible that the image flags used for storing
unwrapped atom positions will "wrap around". When LAMMPS is compiled
with the default settings, case image flags are limited to a range of
:math:`-512 \le i \le 511`, which will overflow when atoms starting
at zero image flag value have passed through a periodic box dimension
more than 512 times.
Changing the :ref:`size of LAMMPS integer types <size>` to the
"bigbig" setting can make this overflow much less likely, since it
increases the image flag value range to :math:`- 1,048,576 \le i \le
1\,048\,575`
----------
For the *x*, *y*, *z* parameters, the associated dimension cannot be For the *x*, *y*, *z* parameters, the associated dimension cannot be
shrink-wrapped. For the *xy*, *yz*, *xz* parameters, the associated shrink-wrapped. For the *xy*, *yz*, *xz* parameters, the associated
second dimension cannot be shrink-wrapped. Dimensions not varied by second dimension cannot be shrink-wrapped. Dimensions not varied by

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@ -128,6 +128,22 @@ page explains the arguments specific to this fix only. Note that a
simulation can define only a single deformation command: fix deform or simulation can define only a single deformation command: fix deform or
fix deform/pressure. fix deform/pressure.
.. admonition:: Inconsistent trajectories due to image flags
:class: warning
When running long simulations while shearing the box or using a high
shearing rate, it is possible that the image flags used for storing
unwrapped atom positions will "wrap around". When LAMMPS is compiled
with the default settings, case image flags are limited to a range of
:math:`-512 \le i \le 511`, which will overflow when atoms starting
at zero image flag value have passed through a periodic box dimension
more than 512 times.
Changing the :ref:`size of LAMMPS integer types <size>` to the
"bigbig" setting can make this overflow much less likely, since it
increases the image flag value range to :math:`- 1,048,576 \le i \le
1\,048\,575`
---------- ----------
For the *x*, *y*, and *z* parameters, this is the meaning of the For the *x*, *y*, and *z* parameters, this is the meaning of the