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remove trailing whitespace

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Axel Kohlmeyer 2020-06-09 17:28:26 -04:00
parent 3ea39f5a23
commit 2f5a8d0937
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2 changed files with 16 additions and 16 deletions
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30
doc/src/fix_nh.rst
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@ -215,22 +215,22 @@ The relaxation rate of the barostat is set by its inertia :math:`W`:
.. math:: .. math::
W = (N + 1) k T_{\rm target} P_{\rm damp}^2 W = (N + 1) k T_{\rm target} P_{\rm damp}^2
where :math:`N` is the number of atoms, :math:`k` is the Boltzmann constant,
and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) <nh-Martyna>`.
If a thermostat is defined, :math:`T_{\rm target}` is the target temperature
of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}`
is set to the current temperature of the system when the barostat is initialized.
If this temperature is too low the simulation will quit with an error.
Note: in previous versions of LAMMPS, :math:`T_{\rm target}` would default to
a value of 1.0 for *lj* units and 300.0 otherwise if the system had a temperature
of exactly zero.
If a thermostat is not specified by this fix, :math:`T_{\rm target}` can be where :math:`N` is the number of atoms, :math:`k` is the Boltzmann constant,
manually specified using the *Ptemp* parameter. This may be useful if the and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) <nh-Martyna>`.
barostat is initialized when the current temperature does not reflect the If a thermostat is defined, :math:`T_{\rm target}` is the target temperature
steady state temperature of the system. This keyword may also be useful in of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}`
athermal simulations where the temperature is not well defined. is set to the current temperature of the system when the barostat is initialized.
If this temperature is too low the simulation will quit with an error.
Note: in previous versions of LAMMPS, :math:`T_{\rm target}` would default to
a value of 1.0 for *lj* units and 300.0 otherwise if the system had a temperature
of exactly zero.
If a thermostat is not specified by this fix, :math:`T_{\rm target}` can be
manually specified using the *Ptemp* parameter. This may be useful if the
barostat is initialized when the current temperature does not reflect the
steady state temperature of the system. This keyword may also be useful in
athermal simulations where the temperature is not well defined.
Regardless of what atoms are in the fix group (the only atoms which Regardless of what atoms are in the fix group (the only atoms which
are time integrated), a global pressure or stress tensor is computed are time integrated), a global pressure or stress tensor is computed

2
src/fix_nh.cpp
View File

@ -775,7 +775,7 @@ void FixNH::setup(int /*vflag*/)
// set equal to either ptemp or the current temperature // set equal to either ptemp or the current temperature
// cannot be done in init() b/c temperature cannot be called there // cannot be done in init() b/c temperature cannot be called there
// is b/c Modify::init() inits computes after fixes due to dof dependence // is b/c Modify::init() inits computes after fixes due to dof dependence
// error if T less than 1e-6 // error if T less than 1e-6
// if it was read in from a restart file, leave it be // if it was read in from a restart file, leave it be
if (t0 == 0.0) { if (t0 == 0.0) {