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