Switched all command and class names from pressure to stress
This commit is contained in:
Aidan Thompson
@ -100,9 +100,6 @@ KOKKOS, o = OPENMP, t = OPT.
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* :doc:`pe/tally <compute_tally>`
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* :doc:`plasticity/atom <compute_plasticity_atom>`
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* :doc:`pressure <compute_pressure>`
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* :doc:`pressure/cartesian <compute_pressure_cartesian>`
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* :doc:`pressure/cylinder <compute_pressure_cartesian>`
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* :doc:`pressure/spherical <compute_pressure_cartesian>`
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* :doc:`pressure/uef <compute_pressure_uef>`
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* :doc:`property/atom <compute_property_atom>`
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* :doc:`property/chunk <compute_property_chunk>`
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@ -145,8 +142,11 @@ KOKKOS, o = OPENMP, t = OPT.
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* :doc:`sph/t/atom <compute_sph_t_atom>`
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* :doc:`spin <compute_spin>`
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* :doc:`stress/atom <compute_stress_atom>`
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* :doc:`stress/cartesian <compute_stress_cartesian>`
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* :doc:`stress/cylinder <compute_stress_cartesian>`
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* :doc:`stress/mop <compute_stress_mop>`
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* :doc:`stress/mop/profile <compute_stress_mop>`
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* :doc:`stress/spherical <compute_stress_cartesian>`
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* :doc:`stress/tally <compute_tally>`
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* :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>`
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* :doc:`temp (k) <compute_temp>`
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@ -246,9 +246,6 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
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* :doc:`pe/tally <compute_tally>` - potential energy between two groups of atoms via the tally callback mechanism
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* :doc:`plasticity/atom <compute_plasticity_atom>` - Peridynamic plasticity for each atom
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* :doc:`pressure <compute_pressure>` - total pressure and pressure tensor
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* :doc:`pressure/cartesian <compute_pressure_cartesian>` - pressure tensor in cartesian coordinates
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* :doc:`pressure/cylinder <compute_pressure_cartesian>` - pressure tensor in cylindrical coordinates
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* :doc:`pressure/spherical <compute_pressure_cartesian>` - pressure tensor in spherical coordinates
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* :doc:`pressure/uef <compute_pressure_uef>` - pressure tensor in the reference frame of an applied flow field
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* :doc:`property/atom <compute_property_atom>` - convert atom attributes to per-atom vectors/arrays
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* :doc:`property/chunk <compute_property_chunk>` - extract various per-chunk attributes
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@ -291,8 +288,11 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
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* :doc:`sph/t/atom <compute_sph_t_atom>` - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms
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* :doc:`spin <compute_spin>` - magnetic quantities for a system of atoms having spins
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* :doc:`stress/atom <compute_stress_atom>` - stress tensor for each atom
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* :doc:`stress/cartesian <compute_stress_cartesian>` - stress tensor in cartesian coordinates
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* :doc:`stress/cylinder <compute_stress_cartesian>` - stress tensor in cylindrical coordinates
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* :doc:`stress/mop <compute_stress_mop>` - normal components of the local stress tensor using the method of planes
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* :doc:`stress/mop/profile <compute_stress_mop>` - profile of the normal components of the local stress tensor using the method of planes
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* :doc:`stress/spherical <compute_stress_cartesian>` - stress tensor in spherical coordinates
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* :doc:`stress/tally <compute_tally>` - stress between two groups of atoms via the tally callback mechanism
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* :doc:`tdpd/cc/atom <compute_tdpd_cc_atom>` - per-atom chemical concentration of a specified species for each tDPD particle
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* :doc:`temp <compute_temp>` - temperature of group of atoms
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@ -1,15 +1,15 @@
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.. index:: compute pressure/cartesian
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.. index:: compute pressure/cylinder
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.. index:: compute pressure/spherical
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.. index:: compute stress/cartesian
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.. index:: compute stress/cylinder
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.. index:: compute stress/spherical
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compute pressure/cartesian command
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compute stress/cartesian command
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==================================
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compute pressure/cylinder command
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compute stress/cylinder command
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=================================
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compute pressure/spherical command
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compute stress/spherical command
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==================================
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Syntax
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@ -20,22 +20,22 @@ Syntax
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compute ID group-ID style args
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* style = pressure/cartesian or pressure/spherical or pressure/cylinder
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* style = stress/cartesian or stress/spherical or stress/cylinder
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* args = argument specific to the compute style
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.. parsed-literal::
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*pressure/cartesian* args = dim bin_width
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*stress/cartesian* args = dim bin_width
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dim = x, y, or z. One or two dim/bin_width pairs may be appended
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bin_width = width of the bin
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*pressure/cylinder* args = zlo zh Rmax bin_width keyword
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*stress/cylinder* args = zlo zh Rmax bin_width keyword
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zlo = minimum z-boundary for cylinder
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zhi = maximum z-boundary for cylinder
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Rmax = maximum radius to perform calculation to
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bin_width = width of radial bins to use for calculation
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keyword = ke (zero or one can be specified)
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ke = yes or no
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*pressure/spherical*
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*stress/spherical*
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x0, y0, z0 = origin of the spherical coordinate system
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bin_width = width of spherical shells
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Rmax = maximum radius of spherical shells
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@ -45,40 +45,40 @@ Examples
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.. code-block:: LAMMPS
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compute 1 all pressure/cartesian x 0.1
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compute 1 all pressure/cartesian y 0.25 z 0.1
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compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25
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compute 1 all pressure/cylinder -10.0 10.0 15.0 0.25 ke no
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compute 1 all pressure/spherical 0 0 0 0.1 10
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compute 1 all stress/cartesian x 0.1
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compute 1 all stress/cartesian y 0.25 z 0.1
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compute 1 all stress/cylinder -10.0 10.0 15.0 0.25
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compute 1 all stress/cylinder -10.0 10.0 15.0 0.25 ke no
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compute 1 all stress/spherical 0 0 0 0.1 10
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Description
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"""""""""""
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Compute *pressure/cartesian*, compute *pressure/cylinder*, and compute
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*pressure/spherical* define computations that calculate profiles of the
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diagonal components of the local pressure tensor in the specified
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coordinate system. The pressure tensor is split into a kinetic
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Compute *stress/cartesian*, compute *stress/cylinder*, and compute
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*stress/spherical* define computations that calculate profiles of the
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diagonal components of the local stress tensor in the specified
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coordinate system. The stress tensor is split into a kinetic
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contribution :math:`P^k` and a virial contribution :math:`P^v`. The sum
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gives the total pressure tensor :math:`P = P^k+P^v`. These computes can
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gives the total stress tensor :math:`P = P^k+P^v`. These computes can
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for example be used to calculate the diagonal components of the local
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pressure tensor of interfaces with flat, cylindrical, or spherical
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stress tensor of interfaces with flat, cylindrical, or spherical
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symmetry. These computes obeys momentum balance through fluid
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interfaces. They use the Irving-Kirkwood contour, which is the straight
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line between particle pairs.
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The *pressure/cartesian* computes the pressure profile along one or two
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The *stress/cartesian* computes the stress profile along one or two
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Cartesian coordinates, as described in :ref:`(Ikeshoji)<Ikeshoji2>`. The
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compute *pressure/cylinder* computes the pressure profile along the
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compute *stress/cylinder* computes the stress profile along the
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radial direction in cylindrical coordinates, as described in
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:ref:`(Addington)<Addington1>`. The compute *pressure/spherical*
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computes the pressure profile along the radial direction in spherical
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:ref:`(Addington)<Addington1>`. The compute *stress/spherical*
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computes the stress profile along the radial direction in spherical
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coordinates, as described in :ref:`(Ikeshoji)<Ikeshoji2>`.
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Output info
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"""""""""""
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The output columns for *pressure/cartesian* are the position of the
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The output columns for *stress/cartesian* are the position of the
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center of the local volume in the first and second dimensions, number
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density, :math:`P^k_{xx}`, :math:`P^k_{yy}`, :math:`P^k_{zz}`,
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:math:`P^v_{xx}`, :math:`P^v_{yy}`, and :math:`P^v_{zz}`. There are 8
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@ -89,7 +89,7 @@ simulation box in the specified dimensions, and bin_width1 and
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bin_width2 are the specified bin widths. When only one dimension is
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specified the number of bins/rows are L1/bin_width.
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The default output columns for *pressure/cylinder* are the radius to the
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The default output columns for *stress/cylinder* are the radius to the
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center of the cylindrical shell, number density, :math:`P^k_{rr}`,
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:math:`P^k_{\phi\phi}`, :math:`P^k_{zz}`, :math:`P^v_{rr}`,
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:math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. When the keyword *ke* is
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@ -99,7 +99,7 @@ cylindrical shell, number density, :math:`P^v_{rr}`,
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:math:`P^v_{\phi\phi}`, :math:`P^v_{zz}`. The number of bins/rows are
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Rmax/bin_width.
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The output columns for *pressure/spherical* are the radius to the center
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The output columns for *stress/spherical* are the radius to the center
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of the spherical shell, number density, :math:`P^k_{rr}`,
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:math:`P^k_{\theta\theta}`, :math:`P^k_{\phi\phi}`, :math:`P^v_{rr}`,
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:math:`P^v_{\theta\theta}`, and :math:`P^v_{\phi\phi}`. There are 8
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@ -109,15 +109,16 @@ This array can be output with :doc:`fix ave/time <fix_ave_time>`,
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.. code-block:: LAMMPS
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compute p all pressure/cartesian x 0.1
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compute p all stress/cartesian x 0.1
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fix 2 all ave/time 100 1 100 c_p[*] file dump_p.out mode vector
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The values calculated by this compute are "intensive". The pressure
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The values calculated by this compute are "intensive". The stress
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values will be in pressure :doc:`units <units>`. The number density
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values are in inverse volume :doc:`units <units>`.
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NOTE 1: The local stress does not include any Lennard-Jones tail
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corrections to the pressure added by the :doc:`pair_modify tail yes <pair_modify>` command, since those are contributions to the global system pressure.
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corrections to the stress added by the :doc:`pair_modify tail yes <pair_modify>`
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command, since those are contributions to the global system pressure.
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NOTE 2: The local stress profiles generated by these computes are
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similar to those obtained by the
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@ -125,14 +126,14 @@ similar to those obtained by the
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A key difference
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is that compute `stress/mop/profile <compute_stress_mop>`
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considers particles crossing a set of planes, while
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*pressure/cartesian* computes averages for a set of small volumes.
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*stress/cartesian* computes averages for a set of small volumes.
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More information on the similarities and differences can be found in
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:ref:`(Ikeshoji)<Ikeshoji2>`.
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Restrictions
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""""""""""""
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These computes calculate the pressure tensor contributions for pair
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These computes calculate the stress tensor contributions for pair
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styles only (i.e. no bond, angle, dihedral, etc. contributions, and in
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the presence of bonded interactions, the result will be incorrect due to
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exclusions for special bonds) and requires pairwise force calculations
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@ -151,7 +152,7 @@ Related commands
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Default
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"""""""
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The keyword default for ke in style *pressure/cylinder* is yes.
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The keyword default for ke in style *stress/cylinder* is yes.
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----------
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@ -68,15 +68,16 @@ configurational stress (conf), and/or total stress (total).
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NOTE 1: The configurational stress is computed considering all pairs of atoms where at least one atom belongs to group group-ID.
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NOTE 2: The local stress does not include any Lennard-Jones tail
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corrections to the pressure added by the :doc:`pair_modify tail yes <pair_modify>` command, since those are contributions to the global system pressure.
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corrections to the stress added by the :doc:`pair_modify tail yes <pair_modify>`
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command, since those are contributions to the global system pressure.
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NOTE 3: The local stress profile generated by compute *stress/mop/profile*
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is similar to that obtained by compute
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:doc:`pressure/cartesian <compute_pressure_cartesian>`.
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:doc:`stress/cartesian <compute_stress_cartesian>`.
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A key difference
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is that compute *stress/mop/profile* considers particles
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crossing a set of planes,
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while compute *pressure/cartesian* computes averages for a set of
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while compute *stress/cartesian* computes averages for a set of
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small volumes. More information
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on the similarities and differences can be found in
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:ref:`(Ikeshoji)<Ikeshoji2>`.
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@ -98,7 +99,10 @@ and stress_dir,z.
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The values are in pressure :doc:`units <units>`.
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The values produced by this compute can be accessed by various :doc:`output commands <Howto_output>`. For instance, the results can be written to a file using the :doc:`fix ave/time <fix_ave_time>` command. Please see the example in the examples/PACKAGES/mop folder.
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The values produced by this compute can be accessed by various :doc:`output commands <Howto_output>`.
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For instance, the results can be written to a file using the
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:doc:`fix ave/time <fix_ave_time>` command. Please see the example
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in the examples/PACKAGES/mop folder.
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Restrictions
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""""""""""""
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@ -118,7 +122,7 @@ intra-molecular interactions, and long range (kspace) interactions.
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Related commands
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""""""""""""""""
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:doc:`compute stress/atom <compute_stress_atom>`, :doc:`compute pressure <compute_pressure>`, :doc:`compute pressure/cartesian <compute_pressure_cartesian>`, :doc:`compute pressure/cylinder <compute_pressure_cartesian>`, :doc:`compute pressure/spherical <compute_pressure_cartesian>`
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:doc:`compute stress/atom <compute_stress_atom>`, :doc:`compute pressure <compute_pressure>`, :doc:`compute stress/cartesian <compute_stress_cartesian>`, :doc:`compute stress/cylinder <compute_stress_cartesian>`, :doc:`compute stress/spherical <compute_stress_cartesian>`
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Default
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"""""""
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@ -1,4 +1,4 @@
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# compute pressure/cylinder for a cylindrical liquid-vapor interface
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# compute stress/cylinder for a cylindrical liquid-vapor interface
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units lj
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atom_style atomic
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@ -31,7 +31,7 @@ fix 1 all nvt temp 0.65 0.65 0.2
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#dump_modify 3 pad 3
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fix 2 all recenter 0 0 NULL units lattice
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compute p all pressure/cylinder 0 10 15 0.25
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compute p all stress/cylinder 0 10 15 0.25
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fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
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thermo 50
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@ -1,4 +1,4 @@
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# compute pressure/cartesian for a flat liquid-vapor interface
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# compute stress/cartesian for a flat liquid-vapor interface
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units lj
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atom_style atomic
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@ -32,7 +32,7 @@ fix 1 all nvt temp 0.7 0.7 0.2
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#dump_modify 3 pad 3
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fix 2 all recenter NULL NULL 15 units lattice
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compute p1 all pressure/cartesian z 0.5
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compute p1 all stress/cartesian z 0.5
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fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
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thermo 50
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@ -1,4 +1,4 @@
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# compute pressure/spherical for a spherical droplet
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# compute stress/spherical for a spherical droplet
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units lj
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atom_style atomic
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@ -31,7 +31,7 @@ fix 1 all nvt temp 0.65 0.65 0.2
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#dump_modify 3 pad 3
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fix 2 all recenter 0 0 0 units lattice
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compute p all pressure/spherical 0 0 0 0.25 15
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compute p all stress/spherical 0 0 0 0.25 15
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fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
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thermo 50
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@ -1,5 +1,5 @@
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LAMMPS (17 Feb 2022)
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# compute pressure/cylinder for a cylindrical liquid-vapor interface
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# compute stress/cylinder for a cylindrical liquid-vapor interface
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units lj
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atom_style atomic
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@ -36,7 +36,7 @@ fix 1 all nvt temp 0.65 0.65 0.2
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#dump_modify 3 pad 3
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fix 2 all recenter 0 0 NULL units lattice
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compute p all pressure/cylinder 0 10 15 0.25
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compute p all stress/cylinder 0 10 15 0.25
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fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
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thermo 50
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@ -48,7 +48,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- compute pressure/cylinder:
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- compute stress/cylinder:
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@Article{Addington,
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author = {C. K. Addington, Y. Long, K. E. Gubbins},
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@ -74,7 +74,7 @@ Neighbor list info ...
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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(2) compute pressure/cylinder, occasional, copy from (1)
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(2) compute stress/cylinder, occasional, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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@ -102,20 +102,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5]
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900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133 0.50996272 0.40697988 0.69606954
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950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411 0.46323559 0.64562517 0.6484849
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1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112 0.62372474 0.46065491 0.45844619
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Loop time of 3.23802 on 1 procs for 1000 steps with 3170 atoms
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Loop time of 4.13231 on 1 procs for 1000 steps with 3170 atoms
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Performance: 133414.796 tau/day, 308.831 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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Performance: 104542.050 tau/day, 241.995 timesteps/s
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99.5% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.90962 | 0.90962 | 0.90962 | 0.0 | 28.09
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Neigh | 0.13687 | 0.13687 | 0.13687 | 0.0 | 4.23
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Comm | 0.0048607 | 0.0048607 | 0.0048607 | 0.0 | 0.15
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Output | 1.4242 | 1.4242 | 1.4242 | 0.0 | 43.98
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Modify | 0.7598 | 0.7598 | 0.7598 | 0.0 | 23.46
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Other | | 0.002623 | | | 0.08
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Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 27.95
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Neigh | 0.17391 | 0.17391 | 0.17391 | 0.0 | 4.21
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Comm | 0.0064512 | 0.0064512 | 0.0064512 | 0.0 | 0.16
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Output | 1.7974 | 1.7974 | 1.7974 | 0.0 | 43.50
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Modify | 0.99617 | 0.99617 | 0.99617 | 0.0 | 24.11
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Other | | 0.003226 | | | 0.08
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Nlocal: 3170 ave 3170 max 3170 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -128,4 +128,4 @@ Total # of neighbors = 101768
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Ave neighs/atom = 32.10347
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Neighbor list builds = 50
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Dangerous builds not checked
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Total wall time: 0:00:03
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Total wall time: 0:00:04
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@ -1,5 +1,5 @@
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LAMMPS (17 Feb 2022)
|
||||
# compute pressure/cylinder for a cylindrical liquid-vapor interface
|
||||
# compute stress/cylinder for a cylindrical liquid-vapor interface
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
@ -14,7 +14,7 @@ Created orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.79
|
||||
create_atoms 1 region liquid
|
||||
Created 3170 atoms
|
||||
using lattice units in orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.65 87287 loop geom
|
||||
@ -36,7 +36,7 @@ fix 1 all nvt temp 0.65 0.65 0.2
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 2 all recenter 0 0 NULL units lattice
|
||||
compute p all pressure/cylinder 0 10 15 0.25
|
||||
compute p all stress/cylinder 0 10 15 0.25
|
||||
fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
|
||||
|
||||
thermo 50
|
||||
@ -48,7 +48,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- compute pressure/cylinder:
|
||||
- compute stress/cylinder:
|
||||
|
||||
@Article{Addington,
|
||||
author = {C. K. Addington, Y. Long, K. E. Gubbins},
|
||||
@ -74,7 +74,7 @@ Neighbor list info ...
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
(2) compute pressure/cylinder, occasional, copy from (1)
|
||||
(2) compute stress/cylinder, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
@ -102,20 +102,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5]
|
||||
900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133 0.50996272 0.40697988 0.69606954
|
||||
950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411 0.46323559 0.64562517 0.6484849
|
||||
1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112 0.62372474 0.46065491 0.45844619
|
||||
Loop time of 0.961057 on 4 procs for 1000 steps with 3170 atoms
|
||||
Loop time of 1.33052 on 4 procs for 1000 steps with 3170 atoms
|
||||
|
||||
Performance: 449505.261 tau/day, 1040.521 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 324683.906 tau/day, 751.583 timesteps/s
|
||||
98.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.24978 | 0.2556 | 0.26053 | 1.0 | 26.60
|
||||
Neigh | 0.036812 | 0.037364 | 0.03795 | 0.2 | 3.89
|
||||
Comm | 0.027115 | 0.033034 | 0.040202 | 3.2 | 3.44
|
||||
Output | 0.40636 | 0.40704 | 0.40727 | 0.1 | 42.35
|
||||
Modify | 0.22584 | 0.22683 | 0.2283 | 0.2 | 23.60
|
||||
Other | | 0.001187 | | | 0.12
|
||||
Pair | 0.35212 | 0.36191 | 0.36751 | 1.0 | 27.20
|
||||
Neigh | 0.05132 | 0.052345 | 0.053278 | 0.3 | 3.93
|
||||
Comm | 0.060839 | 0.06792 | 0.079544 | 2.9 | 5.10
|
||||
Output | 0.54 | 0.54103 | 0.54137 | 0.1 | 40.66
|
||||
Modify | 0.30402 | 0.30522 | 0.30726 | 0.2 | 22.94
|
||||
Other | | 0.002104 | | | 0.16
|
||||
|
||||
Nlocal: 792.5 ave 794 max 791 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
@ -1,5 +1,5 @@
|
||||
LAMMPS (17 Feb 2022)
|
||||
# compute pressure/cartesian for a flat liquid-vapor interface
|
||||
# compute stress/cartesian for a flat liquid-vapor interface
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
@ -37,8 +37,8 @@ fix 1 all nvt temp 0.7 0.7 0.2
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 2 all recenter NULL NULL 15 units lattice
|
||||
compute p1 all pressure/cartesian z 0.5
|
||||
Adjusting first bin width for compute pressure/cartesian from 0.500000 to 0.503879
|
||||
compute p1 all stress/cartesian z 0.5
|
||||
Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879
|
||||
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
|
||||
|
||||
thermo 50
|
||||
@ -50,12 +50,12 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- compute pressure/cartesian:
|
||||
- compute stress/cartesian:
|
||||
|
||||
@article{galteland2021nanothermodynamic,
|
||||
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
|
||||
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}
|
||||
,journal={Nanomaterials},
|
||||
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},
|
||||
journal={Nanomaterials},
|
||||
volume={11},
|
||||
number={1},
|
||||
pages={165},
|
||||
@ -78,7 +78,7 @@ Neighbor list info ...
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
(2) compute pressure/cartesian, occasional, copy from (1)
|
||||
(2) compute stress/cartesian, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
@ -106,20 +106,20 @@ Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50]
|
||||
900 0.67608249 -5.711593 0 -4.6977107 -0.28650991 0.41295263 0.58244529 0.51061419 1.1176204 0.85808642 -0.50262868
|
||||
950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481 0.50435084 0.49611677 0.5263358 -1.0396644 -0.85737705 -1.3764034
|
||||
1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533 0.63890467 0.66446292 0.51353613 -0.39241484 -0.64122487 -0.78501452
|
||||
Loop time of 1.84234 on 1 procs for 1000 steps with 4200 atoms
|
||||
Loop time of 2.06097 on 1 procs for 1000 steps with 4200 atoms
|
||||
|
||||
Performance: 234484.767 tau/day, 542.789 timesteps/s
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
Performance: 209609.664 tau/day, 485.208 timesteps/s
|
||||
99.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 72.47
|
||||
Neigh | 0.19357 | 0.19357 | 0.19357 | 0.0 | 10.51
|
||||
Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 0.83
|
||||
Output | 0.14428 | 0.14428 | 0.14428 | 0.0 | 7.83
|
||||
Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 8.12
|
||||
Other | | 0.00435 | | | 0.24
|
||||
Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 72.29
|
||||
Neigh | 0.22785 | 0.22785 | 0.22785 | 0.0 | 11.06
|
||||
Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 0.83
|
||||
Output | 0.15511 | 0.15511 | 0.15511 | 0.0 | 7.53
|
||||
Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 8.06
|
||||
Other | | 0.004898 | | | 0.24
|
||||
|
||||
Nlocal: 4200 ave 4200 max 4200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -132,4 +132,4 @@ Total # of neighbors = 144737
|
||||
Ave neighs/atom = 34.46119
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:01
|
||||
Total wall time: 0:00:02
|
||||
@ -1,5 +1,5 @@
|
||||
LAMMPS (17 Feb 2022)
|
||||
# compute pressure/cartesian for a flat liquid-vapor interface
|
||||
# compute stress/cartesian for a flat liquid-vapor interface
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
@ -15,7 +15,7 @@ Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
|
||||
create_atoms 1 region liquid
|
||||
Created 4200 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.65 87287 loop geom
|
||||
@ -37,8 +37,8 @@ fix 1 all nvt temp 0.7 0.7 0.2
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 2 all recenter NULL NULL 15 units lattice
|
||||
compute p1 all pressure/cartesian z 0.5
|
||||
Adjusting first bin width for compute pressure/cartesian from 0.500000 to 0.503879
|
||||
compute p1 all stress/cartesian z 0.5
|
||||
Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879
|
||||
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
|
||||
|
||||
thermo 50
|
||||
@ -50,12 +50,12 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- compute pressure/cartesian:
|
||||
- compute stress/cartesian:
|
||||
|
||||
@article{galteland2021nanothermodynamic,
|
||||
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
|
||||
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe}
|
||||
,journal={Nanomaterials},
|
||||
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},
|
||||
journal={Nanomaterials},
|
||||
volume={11},
|
||||
number={1},
|
||||
pages={165},
|
||||
@ -78,7 +78,7 @@ Neighbor list info ...
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
(2) compute pressure/cartesian, occasional, copy from (1)
|
||||
(2) compute stress/cartesian, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
@ -106,20 +106,20 @@ Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50]
|
||||
900 0.67608249 -5.711593 0 -4.6977107 -0.28650991 0.41295263 0.58244529 0.51061419 1.0812494 0.85110914 -0.52125789
|
||||
950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481 0.50435084 0.49611677 0.5263358 -1.1084255 -0.87093225 -1.4488231
|
||||
1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533 0.63890467 0.66446292 0.51353613 -0.39754859 -0.7422202 -0.84836654
|
||||
Loop time of 0.575049 on 4 procs for 1000 steps with 4200 atoms
|
||||
Loop time of 0.67272 on 4 procs for 1000 steps with 4200 atoms
|
||||
|
||||
Performance: 751240.091 tau/day, 1738.982 timesteps/s
|
||||
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 642168.946 tau/day, 1486.502 timesteps/s
|
||||
99.2% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.37292 | 0.38209 | 0.39205 | 1.1 | 66.44
|
||||
Neigh | 0.054607 | 0.054984 | 0.055671 | 0.2 | 9.56
|
||||
Comm | 0.036134 | 0.046597 | 0.055864 | 3.3 | 8.10
|
||||
Output | 0.042435 | 0.043507 | 0.043865 | 0.3 | 7.57
|
||||
Modify | 0.045591 | 0.046196 | 0.04751 | 0.4 | 8.03
|
||||
Other | | 0.001678 | | | 0.29
|
||||
Pair | 0.42649 | 0.43416 | 0.44515 | 1.2 | 64.54
|
||||
Neigh | 0.063766 | 0.064411 | 0.065468 | 0.3 | 9.57
|
||||
Comm | 0.053491 | 0.065409 | 0.07366 | 3.2 | 9.72
|
||||
Output | 0.050856 | 0.052036 | 0.052435 | 0.3 | 7.74
|
||||
Modify | 0.054128 | 0.054608 | 0.055873 | 0.3 | 8.12
|
||||
Other | | 0.002091 | | | 0.31
|
||||
|
||||
Nlocal: 1050 ave 1071 max 1026 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
@ -1,5 +1,5 @@
|
||||
LAMMPS (17 Feb 2022)
|
||||
# compute pressure/spherical for a spherical droplet
|
||||
# compute stress/spherical for a spherical droplet
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
@ -36,8 +36,8 @@ fix 1 all nvt temp 0.65 0.65 0.2
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 2 all recenter 0 0 0 units lattice
|
||||
compute p all pressure/spherical 0 0 0 0.25 15
|
||||
Adjusting bin width for compute pressure/spherical from 0.250000 to 0.245902
|
||||
compute p all stress/spherical 0 0 0 0.25 15
|
||||
Adjusting bin width for compute stress/spherical from 0.250000 to 0.245902
|
||||
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
|
||||
|
||||
thermo 50
|
||||
@ -49,7 +49,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- compute pressure/spherical:
|
||||
- compute stress/spherical:
|
||||
|
||||
@article{galteland2022defining,
|
||||
title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},
|
||||
@ -73,7 +73,7 @@ Neighbor list info ...
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
(2) compute pressure/spherical, occasional, copy from (1)
|
||||
(2) compute stress/spherical, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] c_p[15][6]
|
||||
900 0.65308258 -5.0187376 0 -4.0395752 0.016798783 0.50392257 0.49473611 0.46727165 -0.096394732 -1.3622008 -1.0134429
|
||||
950 0.65225966 -4.9974305 0 -4.0195019 0.0195366 0.47764992 0.56974826 0.58927977 0.93251392 -0.29722045 0.17614353
|
||||
1000 0.6407875 -4.9770134 0 -4.0162849 0.0064419231 0.87635667 0.51303644 0.45437033 0.14319333 0.10005421 0.29188404
|
||||
Loop time of 1.33554 on 1 procs for 1000 steps with 2123 atoms
|
||||
Loop time of 1.69288 on 1 procs for 1000 steps with 2123 atoms
|
||||
|
||||
Performance: 323464.483 tau/day, 748.760 timesteps/s
|
||||
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
Performance: 255186.474 tau/day, 590.709 timesteps/s
|
||||
99.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.57217 | 0.57217 | 0.57217 | 0.0 | 42.84
|
||||
Neigh | 0.084723 | 0.084723 | 0.084723 | 0.0 | 6.34
|
||||
Comm | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.08
|
||||
Output | 0.42685 | 0.42685 | 0.42685 | 0.0 | 31.96
|
||||
Modify | 0.24946 | 0.24946 | 0.24946 | 0.0 | 18.68
|
||||
Other | | 0.001311 | | | 0.10
|
||||
Pair | 0.71479 | 0.71479 | 0.71479 | 0.0 | 42.22
|
||||
Neigh | 0.10962 | 0.10962 | 0.10962 | 0.0 | 6.48
|
||||
Comm | 0.0014258 | 0.0014258 | 0.0014258 | 0.0 | 0.08
|
||||
Output | 0.53333 | 0.53333 | 0.53333 | 0.0 | 31.50
|
||||
Modify | 0.3319 | 0.3319 | 0.3319 | 0.0 | 19.61
|
||||
Other | | 0.001817 | | | 0.11
|
||||
|
||||
Nlocal: 2123 ave 2123 max 2123 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,5 +1,5 @@
|
||||
LAMMPS (17 Feb 2022)
|
||||
# compute pressure/spherical for a spherical droplet
|
||||
# compute stress/spherical for a spherical droplet
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
@ -36,8 +36,8 @@ fix 1 all nvt temp 0.65 0.65 0.2
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
fix 2 all recenter 0 0 0 units lattice
|
||||
compute p all pressure/spherical 0 0 0 0.25 15
|
||||
Adjusting bin width for compute pressure/spherical from 0.250000 to 0.245902
|
||||
compute p all stress/spherical 0 0 0 0.25 15
|
||||
Adjusting bin width for compute stress/spherical from 0.250000 to 0.245902
|
||||
fix 3 all ave/time 100 1 100 c_p[*] file sphere.out mode vector
|
||||
|
||||
thermo 50
|
||||
@ -49,7 +49,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- compute pressure/spherical:
|
||||
- compute stress/spherical:
|
||||
|
||||
@article{galteland2022defining,
|
||||
title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},
|
||||
@ -73,7 +73,7 @@ Neighbor list info ...
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
(2) compute pressure/spherical, occasional, copy from (1)
|
||||
(2) compute stress/spherical, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5] c_p[15][6]
|
||||
900 0.65308258 -5.0187376 0 -4.0395752 0.016798783 0.50392257 0.49473611 0.46727165 -0.093317056 -1.3498298 -0.99991957
|
||||
950 0.65225966 -4.9974305 0 -4.0195019 0.0195366 0.47764992 0.56974826 0.58927977 0.93251392 -0.29722045 0.17614353
|
||||
1000 0.6407875 -4.9770134 0 -4.0162849 0.006441923 0.87635667 0.51303643 0.45437033 0.19199806 0.09464003 0.42241535
|
||||
Loop time of 0.445005 on 4 procs for 1000 steps with 2123 atoms
|
||||
Loop time of 0.482332 on 4 procs for 1000 steps with 2123 atoms
|
||||
|
||||
Performance: 970776.406 tau/day, 2247.168 timesteps/s
|
||||
99.8% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 895649.023 tau/day, 2073.262 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.14588 | 0.16497 | 0.18451 | 4.0 | 37.07
|
||||
Neigh | 0.021027 | 0.023815 | 0.026465 | 1.6 | 5.35
|
||||
Comm | 0.01933 | 0.042225 | 0.064711 | 9.3 | 9.49
|
||||
Output | 0.133 | 0.13376 | 0.13402 | 0.1 | 30.06
|
||||
Modify | 0.07858 | 0.079474 | 0.080939 | 0.3 | 17.86
|
||||
Other | | 0.000762 | | | 0.17
|
||||
Pair | 0.16099 | 0.1807 | 0.19799 | 3.5 | 37.46
|
||||
Neigh | 0.024387 | 0.027158 | 0.030308 | 1.6 | 5.63
|
||||
Comm | 0.022206 | 0.043381 | 0.066483 | 8.5 | 8.99
|
||||
Output | 0.14055 | 0.14125 | 0.14149 | 0.1 | 29.29
|
||||
Modify | 0.087967 | 0.088908 | 0.090377 | 0.3 | 18.43
|
||||
Other | | 0.0009305 | | | 0.19
|
||||
|
||||
Nlocal: 530.75 ave 542 max 513 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
12
src/.gitignore
vendored
12
src/.gitignore
vendored
@ -489,14 +489,8 @@
|
||||
/compute_plasticity_atom.h
|
||||
/compute_pressure_bocs.cpp
|
||||
/compute_pressure_bocs.h
|
||||
/compute_pressure_cartesian.cpp
|
||||
/compute_pressure_cartesian.h
|
||||
/compute_pressure_cylinder.cpp
|
||||
/compute_pressure_cylinder.h
|
||||
/compute_pressure_grem.cpp
|
||||
/compute_pressure_grem.h
|
||||
/compute_pressure_spherical.cpp
|
||||
/compute_pressure_spherical.h
|
||||
/compute_ptm_atom.cpp
|
||||
/compute_ptm_atom.h
|
||||
/compute_rigid_local.cpp
|
||||
@ -505,10 +499,16 @@
|
||||
/compute_smd_triangle_vertices.h
|
||||
/compute_spec_atom.cpp
|
||||
/compute_spec_atom.h
|
||||
/compute_stress_cartesian.cpp
|
||||
/compute_stress_cartesian.h
|
||||
/compute_stress_cylinder.cpp
|
||||
/compute_stress_cylinder.h
|
||||
/compute_stress_mop.cpp
|
||||
/compute_stress_mop.h
|
||||
/compute_stress_mop_profile.cpp
|
||||
/compute_stress_mop_profile.h
|
||||
/compute_stress_spherical.cpp
|
||||
/compute_stress_spherical.h
|
||||
/compute_stress_tally.cpp
|
||||
/compute_stress_tally.h
|
||||
/compute_temp_asphere.cpp
|
||||
|
||||
@ -11,7 +11,7 @@
|
||||
See the README file in the top-level LAMMPS dir1ectory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "compute_pressure_cartesian.h"
|
||||
#include "compute_stress_cartesian.h"
|
||||
|
||||
#include "atom.h"
|
||||
#include "citeme.h"
|
||||
@ -37,8 +37,8 @@ using namespace LAMMPS_NS;
|
||||
olav.galteland@ntnu.no
|
||||
------------------------------------------------------------------------------------*/
|
||||
|
||||
static const char cite_compute_pressure_cartesian[] =
|
||||
"compute pressure/cartesian:\n\n"
|
||||
static const char cite_compute_stress_cartesian[] =
|
||||
"compute stress/cartesian:\n\n"
|
||||
"@article{galteland2021nanothermodynamic,\n"
|
||||
"title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a "
|
||||
"slit pore},\n"
|
||||
@ -54,13 +54,13 @@ static const char cite_compute_pressure_cartesian[] =
|
||||
/*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
|
||||
|
||||
ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char **arg) :
|
||||
ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg) :
|
||||
Compute(lmp, narg, arg), dens(NULL), pkxx(NULL), pkyy(NULL), pkzz(NULL), pcxx(NULL), pcyy(NULL),
|
||||
pczz(NULL), tdens(NULL), tpkxx(NULL), tpkyy(NULL), tpkzz(NULL), tpcxx(NULL), tpcyy(NULL),
|
||||
tpczz(NULL)
|
||||
{
|
||||
|
||||
if (lmp->citeme) lmp->citeme->add(cite_compute_pressure_cartesian);
|
||||
if (lmp->citeme) lmp->citeme->add(cite_compute_stress_cartesian);
|
||||
|
||||
// narg == 5 for one-dimensional and narg == 7 for two-dimensional
|
||||
if (narg == 5)
|
||||
@ -68,7 +68,7 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char *
|
||||
else if (narg == 7)
|
||||
dims = 2;
|
||||
else
|
||||
error->all(FLERR, "Illegal compute pressure/cartesian command. Illegal number of arguments.");
|
||||
error->all(FLERR, "Illegal compute stress/cartesian command. Illegal number of arguments.");
|
||||
|
||||
if (strcmp(arg[3], "x") == 0)
|
||||
dir1 = 0;
|
||||
@ -77,7 +77,7 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char *
|
||||
else if (strcmp(arg[3], "z") == 0)
|
||||
dir1 = 2;
|
||||
else
|
||||
error->all(FLERR, "Illegal compute pressure/cartesian command.");
|
||||
error->all(FLERR, "Illegal compute stress/cartesian command.");
|
||||
|
||||
dir2 = 0;
|
||||
bin_width1 = utils::numeric(FLERR, arg[4], false, lmp);
|
||||
@ -92,9 +92,9 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char *
|
||||
bin_width1 = invV;
|
||||
|
||||
if (bin_width1 <= 0.0)
|
||||
error->all(FLERR, "Illegal compute pressure/cartesian command. Bin width must be > 0");
|
||||
error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0");
|
||||
else if (bin_width1 > domain->boxhi[dir1] - domain->boxlo[dir1])
|
||||
error->all(FLERR, "Illegal compute pressure/cartesian command. Bin width larger than box.");
|
||||
error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box.");
|
||||
|
||||
if (dims == 2) {
|
||||
if (strcmp(arg[5], "x") == 0)
|
||||
@ -104,7 +104,7 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char *
|
||||
else if (strcmp(arg[5], "z") == 0)
|
||||
dir2 = 2;
|
||||
else
|
||||
error->all(FLERR, "Illegal compute pressure/cartesian command.");
|
||||
error->all(FLERR, "Illegal compute stress/cartesian command.");
|
||||
|
||||
bin_width2 = utils::numeric(FLERR, arg[6], false, lmp);
|
||||
nbins2 = (int) ((domain->boxhi[dir2] - domain->boxlo[dir2]) / bin_width2);
|
||||
@ -117,9 +117,9 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char *
|
||||
invV *= bin_width2;
|
||||
|
||||
if (bin_width2 <= 0.0)
|
||||
error->all(FLERR, "Illegal compute pressure/cartesian command. Bin width must be > 0");
|
||||
error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0");
|
||||
else if (bin_width2 > domain->boxhi[dir2] - domain->boxlo[dir2])
|
||||
error->all(FLERR, "Illegal compute pressure/cartesian command. Bin width larger than box");
|
||||
error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box");
|
||||
}
|
||||
|
||||
for (int i = 0; i < 3; i++)
|
||||
@ -147,12 +147,12 @@ ComputePressureCartesian::ComputePressureCartesian(LAMMPS *lmp, int narg, char *
|
||||
memory->create(tpcxx, nbins1 * nbins2, "tpcxx");
|
||||
memory->create(tpcyy, nbins1 * nbins2, "tpcyy");
|
||||
memory->create(tpczz, nbins1 * nbins2, "tpczz");
|
||||
memory->create(array, size_array_rows, size_array_cols, "pressure:cartesian:output");
|
||||
memory->create(array, size_array_rows, size_array_cols, "stress:cartesian:output");
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
ComputePressureCartesian::~ComputePressureCartesian()
|
||||
ComputeStressCartesian::~ComputeStressCartesian()
|
||||
{
|
||||
memory->destroy(dens);
|
||||
memory->destroy(pkxx);
|
||||
@ -173,12 +173,12 @@ ComputePressureCartesian::~ComputePressureCartesian()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureCartesian::init()
|
||||
void ComputeStressCartesian::init()
|
||||
{
|
||||
if (force->pair == NULL)
|
||||
error->all(FLERR, "No pair style is defined for compute pressure/cartesian");
|
||||
error->all(FLERR, "No pair style is defined for compute stress/cartesian");
|
||||
if (force->pair->single_enable == 0)
|
||||
error->all(FLERR, "Pair style does not support compute pressure/cartesian");
|
||||
error->all(FLERR, "Pair style does not support compute stress/cartesian");
|
||||
|
||||
// need an occasional half neighbor list.
|
||||
int irequest = neighbor->request(this, instance_me);
|
||||
@ -189,7 +189,7 @@ void ComputePressureCartesian::init()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureCartesian::init_list(int /* id */, NeighList *ptr)
|
||||
void ComputeStressCartesian::init_list(int /* id */, NeighList *ptr)
|
||||
{
|
||||
list = ptr;
|
||||
}
|
||||
@ -203,7 +203,7 @@ void ComputePressureCartesian::init_list(int /* id */, NeighList *ptr)
|
||||
if flag is set, compute requested info about pair
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureCartesian::compute_array()
|
||||
void ComputeStressCartesian::compute_array()
|
||||
{
|
||||
int i, j, ii, jj, inum, jnum, itype, jtype;
|
||||
int bin, bin1, bin2, bin3;
|
||||
@ -358,7 +358,7 @@ void ComputePressureCartesian::compute_array()
|
||||
}
|
||||
}
|
||||
|
||||
void ComputePressureCartesian::compute_pressure_1d(double fpair, double xi, double xj, double delx,
|
||||
void ComputeStressCartesian::compute_pressure_1d(double fpair, double xi, double xj, double delx,
|
||||
double dely, double delz)
|
||||
{
|
||||
int bin_s, bin_e, bin_step, bin, bin_limit;
|
||||
@ -456,7 +456,7 @@ void ComputePressureCartesian::compute_pressure_1d(double fpair, double xi, doub
|
||||
}
|
||||
}
|
||||
|
||||
void ComputePressureCartesian::compute_pressure_2d(double fpair, double xi, double yi, double xj,
|
||||
void ComputeStressCartesian::compute_pressure_2d(double fpair, double xi, double yi, double xj,
|
||||
double yj, double delx, double dely, double delz)
|
||||
{
|
||||
int bin1, bin2, next_bin1, next_bin2;
|
||||
@ -531,7 +531,7 @@ void ComputePressureCartesian::compute_pressure_2d(double fpair, double xi, doub
|
||||
memory usage of data
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double ComputePressureCartesian::memory_usage()
|
||||
double ComputeStressCartesian::memory_usage()
|
||||
{
|
||||
return (14.0 + dims + 7) * (double) (nbins1 * nbins2) * sizeof(double);
|
||||
}
|
||||
@ -13,21 +13,21 @@
|
||||
|
||||
#ifdef COMPUTE_CLASS
|
||||
// clang-format off
|
||||
ComputeStyle(pressure/cartesian,ComputePressureCartesian);
|
||||
ComputeStyle(stress/cartesian,ComputeStressCartesian);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_COMPUTE_PRESSURE_CARTESIAN_H
|
||||
#define LMP_COMPUTE_PRESSURE_CARTESIAN_H
|
||||
#ifndef LMP_COMPUTE_STRESS_CARTESIAN_H
|
||||
#define LMP_COMPUTE_STRESS_CARTESIAN_H
|
||||
|
||||
#include "compute.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ComputePressureCartesian : public Compute {
|
||||
class ComputeStressCartesian : public Compute {
|
||||
public:
|
||||
ComputePressureCartesian(class LAMMPS *, int, char **);
|
||||
~ComputePressureCartesian() override;
|
||||
ComputeStressCartesian(class LAMMPS *, int, char **);
|
||||
~ComputeStressCartesian() override;
|
||||
void init() override;
|
||||
void init_list(int, class NeighList *) override;
|
||||
void compute_array() override;
|
||||
@ -58,13 +58,13 @@ Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: No pair style is defined for compute pressure/cartesian
|
||||
E: No pair style is defined for compute stress/cartesian
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Pair style does not support compute pressure/cartesian
|
||||
E: Pair style does not support compute stress/cartesian
|
||||
|
||||
The pair style does not have a single() function, so it can
|
||||
not be invoked by compute pressure/cartesian.
|
||||
not be invoked by compute stress/cartesian.
|
||||
|
||||
*/
|
||||
@ -11,7 +11,7 @@
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "compute_pressure_cylinder.h"
|
||||
#include "compute_stress_cylinder.h"
|
||||
|
||||
#include "atom.h"
|
||||
#include "citeme.h"
|
||||
@ -43,8 +43,8 @@ using MathSpecial::square;
|
||||
olav.galteland@ntnu.no
|
||||
------------------------------------------------------------------------------------*/
|
||||
|
||||
static const char cite_compute_pressure_cylinder[] =
|
||||
"compute pressure/cylinder:\n\n"
|
||||
static const char cite_compute_stress_cylinder[] =
|
||||
"compute stress/cylinder:\n\n"
|
||||
"@Article{Addington,\n"
|
||||
" author = {C. K. Addington, Y. Long, K. E. Gubbins},\n"
|
||||
" title = {The pressure in interfaces having cylindrical geometry},\n"
|
||||
@ -55,19 +55,19 @@ static const char cite_compute_pressure_cylinder[] =
|
||||
"}\n\n";
|
||||
|
||||
/*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
Calculate the configurational components of the pressure tensor in
|
||||
Calculate the configurational components of the stress tensor in
|
||||
cylindrical geometry, according to the formulation of Addington et al. (2018)
|
||||
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
|
||||
|
||||
ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) :
|
||||
ComputeStressCyl::ComputeStressCyl(LAMMPS *lmp, int narg, char **arg) :
|
||||
Compute(lmp, narg, arg), Pvr_temp(nullptr), Pvr_all(nullptr), Pvz_temp(nullptr),
|
||||
Pvz_all(nullptr), Pvphi_temp(nullptr), Pvphi_all(nullptr), R(nullptr), Rinv(nullptr),
|
||||
R2(nullptr), PrAinv(nullptr), PzAinv(nullptr), R2kin(nullptr), density_temp(nullptr),
|
||||
invVbin(nullptr), density_all(nullptr), tangent(nullptr), ephi_x(nullptr), ephi_y(nullptr),
|
||||
binz(nullptr)
|
||||
{
|
||||
if (lmp->citeme) lmp->citeme->add(cite_compute_pressure_cylinder);
|
||||
if ((narg != 7) && (narg != 9)) error->all(FLERR, "Illegal compute pressure/cylinder command");
|
||||
if (lmp->citeme) lmp->citeme->add(cite_compute_stress_cylinder);
|
||||
if ((narg != 7) && (narg != 9)) error->all(FLERR, "Illegal compute stress/cylinder command");
|
||||
|
||||
zlo = utils::numeric(FLERR, arg[3], false, lmp);
|
||||
zhi = utils::numeric(FLERR, arg[4], false, lmp);
|
||||
@ -79,19 +79,19 @@ ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) :
|
||||
int iarg = 7;
|
||||
if (narg > iarg) {
|
||||
if (strcmp("ke", arg[iarg]) == 0) {
|
||||
if (iarg + 2 > narg) error->all(FLERR, "Invalid compute pressure/cylinder command");
|
||||
if (iarg + 2 > narg) error->all(FLERR, "Invalid compute stress/cylinder command");
|
||||
kinetic_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
|
||||
iarg += 2;
|
||||
} else
|
||||
error->all(FLERR, "Unknown compute pressure/cylinder command");
|
||||
error->all(FLERR, "Unknown compute stress/cylinder command");
|
||||
}
|
||||
|
||||
if ((bin_width <= 0.0) || (bin_width > Rmax))
|
||||
error->all(FLERR, "Illegal compute pressure/cylinder command");
|
||||
error->all(FLERR, "Illegal compute stress/cylinder command");
|
||||
if ((zhi < zlo) || ((zhi - zlo) < bin_width))
|
||||
error->all(FLERR, "Illegal compute pressure/cylinder command");
|
||||
error->all(FLERR, "Illegal compute stress/cylinder command");
|
||||
if ((zhi > domain->boxhi[2]) || (zlo < domain->boxlo[2]))
|
||||
error->all(FLERR, "Illegal compute pressure/cylinder command");
|
||||
error->all(FLERR, "Illegal compute stress/cylinder command");
|
||||
|
||||
nbins = (int) (Rmax / bin_width);
|
||||
nzbins = (int) ((zhi - zlo) / bin_width);
|
||||
@ -100,7 +100,7 @@ ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) :
|
||||
// memory on a 32-bit environment. so we use this as an upper limit.
|
||||
|
||||
if ((nbins < 1) || (nzbins < 1) || (nbins > 2 << 22) || (nzbins > 2 << 22))
|
||||
error->all(FLERR, "Illegal compute pressure/cylinder command");
|
||||
error->all(FLERR, "Illegal compute stress/cylinder command");
|
||||
|
||||
array_flag = 1;
|
||||
vector_flag = 0;
|
||||
@ -147,7 +147,7 @@ ComputePressureCyl::ComputePressureCyl(LAMMPS *lmp, int narg, char **arg) :
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
ComputePressureCyl::~ComputePressureCyl()
|
||||
ComputeStressCyl::~ComputeStressCyl()
|
||||
{
|
||||
memory->destroy(array);
|
||||
if (kinetic_flag == 1) {
|
||||
@ -181,12 +181,12 @@ ComputePressureCyl::~ComputePressureCyl()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureCyl::init()
|
||||
void ComputeStressCyl::init()
|
||||
{
|
||||
if (force->pair == nullptr)
|
||||
error->all(FLERR, "No pair style is defined for compute pressure/cylinder");
|
||||
error->all(FLERR, "No pair style is defined for compute stress/cylinder");
|
||||
if (force->pair->single_enable == 0)
|
||||
error->all(FLERR, "Pair style does not support compute pressure/cylinder");
|
||||
error->all(FLERR, "Pair style does not support compute stress/cylinder");
|
||||
|
||||
double phi;
|
||||
for (int iphi = 0; iphi < nphi; iphi++) {
|
||||
@ -224,7 +224,7 @@ void ComputePressureCyl::init()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureCyl::init_list(int /* id */, NeighList *ptr)
|
||||
void ComputeStressCyl::init_list(int /* id */, NeighList *ptr)
|
||||
{
|
||||
list = ptr;
|
||||
}
|
||||
@ -238,7 +238,7 @@ void ComputePressureCyl::init_list(int /* id */, NeighList *ptr)
|
||||
if flag is set, compute requested info about pair
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureCyl::compute_array()
|
||||
void ComputeStressCyl::compute_array()
|
||||
{
|
||||
invoked_array = update->ntimestep;
|
||||
|
||||
@ -556,7 +556,7 @@ void ComputePressureCyl::compute_array()
|
||||
/* ----------------------------------------------------------------------
|
||||
memory usage of data
|
||||
------------------------------------------------------------------------- */
|
||||
double ComputePressureCyl::memory_usage()
|
||||
double ComputeStressCyl::memory_usage()
|
||||
{
|
||||
double bytes =
|
||||
(3.0 * (double) nphi + 16.0 * (double) nbins + (5.0 + 3.0 * kinetic_flag) * (double) nbins) *
|
||||
@ -13,21 +13,21 @@
|
||||
|
||||
#ifdef COMPUTE_CLASS
|
||||
// clang-format off
|
||||
ComputeStyle(pressure/cylinder,ComputePressureCyl);
|
||||
ComputeStyle(stress/cylinder,ComputeStressCyl);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_COMPUTE_PRESSURE_CYLINDER_H
|
||||
#define LMP_COMPUTE_PRESSURE_CYLINDER_H
|
||||
#ifndef LMP_COMPUTE_STRESS_CYLINDER_H
|
||||
#define LMP_COMPUTE_STRESS_CYLINDER_H
|
||||
|
||||
#include "compute.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ComputePressureCyl : public Compute {
|
||||
class ComputeStressCyl : public Compute {
|
||||
public:
|
||||
ComputePressureCyl(class LAMMPS *, int, char **);
|
||||
~ComputePressureCyl() override;
|
||||
ComputeStressCyl(class LAMMPS *, int, char **);
|
||||
~ComputeStressCyl() override;
|
||||
void init() override;
|
||||
void init_list(int, class NeighList *) override;
|
||||
void compute_array() override;
|
||||
@ -62,13 +62,13 @@ Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: No pair style is defined for compute pressure/cylinder
|
||||
E: No pair style is defined for compute stress/cylinder
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Pair style does not support compute pressure/cylinder
|
||||
E: Pair style does not support compute stress/cylinder
|
||||
|
||||
The pair style does not have a single() function, so it can
|
||||
not be invoked by compute pressure/cylinder.
|
||||
not be invoked by compute stress/cylinder.
|
||||
|
||||
*/
|
||||
@ -11,7 +11,7 @@
|
||||
See the README file in the top-level LAMMPS dir1ectory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "compute_pressure_spherical.h"
|
||||
#include "compute_stress_spherical.h"
|
||||
|
||||
#include "atom.h"
|
||||
#include "citeme.h"
|
||||
@ -45,8 +45,8 @@ using MathSpecial::square;
|
||||
olav.galteland@ntnu.no
|
||||
------------------------------------------------------------------------------------*/
|
||||
|
||||
static const char cite_compute_pressure_sphere[] =
|
||||
"compute pressure/spherical:\n\n"
|
||||
static const char cite_compute_stress_sphere[] =
|
||||
"compute stress/spherical:\n\n"
|
||||
"@article{galteland2022defining,\n"
|
||||
"title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},\n"
|
||||
"author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and "
|
||||
@ -58,15 +58,15 @@ static const char cite_compute_pressure_sphere[] =
|
||||
/*+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
|
||||
|
||||
ComputePressureSpherical::ComputePressureSpherical(LAMMPS *lmp, int narg, char **arg) :
|
||||
ComputeStressSpherical::ComputeStressSpherical(LAMMPS *lmp, int narg, char **arg) :
|
||||
Compute(lmp, narg, arg), dens(nullptr), pkrr(nullptr), pktt(nullptr), pkpp(nullptr),
|
||||
pcrr(nullptr), pctt(nullptr), pcpp(nullptr), tdens(nullptr), tpkrr(nullptr), tpktt(nullptr),
|
||||
tpkpp(nullptr), tpcrr(nullptr), tpctt(nullptr), tpcpp(nullptr)
|
||||
{
|
||||
|
||||
if (lmp->citeme) lmp->citeme->add(cite_compute_pressure_sphere);
|
||||
if (lmp->citeme) lmp->citeme->add(cite_compute_stress_sphere);
|
||||
if (narg != 8)
|
||||
error->all(FLERR, "Illegal compute pressure/spherical command. Illegal number of arguments.");
|
||||
error->all(FLERR, "Illegal compute stress/spherical command. Illegal number of arguments.");
|
||||
|
||||
x0 = utils::numeric(FLERR, arg[3], false, lmp);
|
||||
y0 = utils::numeric(FLERR, arg[4], false, lmp);
|
||||
@ -81,7 +81,7 @@ ComputePressureSpherical::ComputePressureSpherical(LAMMPS *lmp, int narg, char *
|
||||
bin_width = tmp_width;
|
||||
|
||||
if (bin_width <= 0.0)
|
||||
error->all(FLERR, "Illegal compute pressure/spherical command. Bin width must be > 0");
|
||||
error->all(FLERR, "Illegal compute stress/spherical command. Bin width must be > 0");
|
||||
|
||||
array_flag = 1;
|
||||
vector_flag = 0;
|
||||
@ -89,27 +89,27 @@ ComputePressureSpherical::ComputePressureSpherical(LAMMPS *lmp, int narg, char *
|
||||
size_array_cols = 8; // r, dens, pkrr, pktt, pkpp, pcrr, pctt, pcpp
|
||||
size_array_rows = nbins;
|
||||
|
||||
memory->create(invV, nbins, "compute/pressure/spherical:invV");
|
||||
memory->create(dens, nbins, "compute/pressure/spherical:dens");
|
||||
memory->create(pkrr, nbins, "compute/pressure/spherical:pkrr");
|
||||
memory->create(pktt, nbins, "compute/pressure/spherical:pktt");
|
||||
memory->create(pkpp, nbins, "compute/pressure/spherical:pkpp");
|
||||
memory->create(pcrr, nbins, "compute/pressure/spherical:pcrr");
|
||||
memory->create(pctt, nbins, "compute/pressure/spherical:pctt");
|
||||
memory->create(pcpp, nbins, "compute/pressure/spherical:pcpp");
|
||||
memory->create(tdens, nbins, "compute/pressure/spherical:tdens");
|
||||
memory->create(tpkrr, nbins, "compute/pressure/spherical:tpkrr");
|
||||
memory->create(tpktt, nbins, "compute/pressure/spherical:tpktt");
|
||||
memory->create(tpkpp, nbins, "compute/pressure/spherical:tpkpp");
|
||||
memory->create(tpcrr, nbins, "compute/pressure/spherical:tpcrr");
|
||||
memory->create(tpctt, nbins, "compute/pressure/spherical:tpctt");
|
||||
memory->create(tpcpp, nbins, "compute/pressure/spherical:tpcpp");
|
||||
memory->create(array, size_array_rows, size_array_cols, "compute/pressure/spherical:array");
|
||||
memory->create(invV, nbins, "compute/stress/spherical:invV");
|
||||
memory->create(dens, nbins, "compute/stress/spherical:dens");
|
||||
memory->create(pkrr, nbins, "compute/stress/spherical:pkrr");
|
||||
memory->create(pktt, nbins, "compute/stress/spherical:pktt");
|
||||
memory->create(pkpp, nbins, "compute/stress/spherical:pkpp");
|
||||
memory->create(pcrr, nbins, "compute/stress/spherical:pcrr");
|
||||
memory->create(pctt, nbins, "compute/stress/spherical:pctt");
|
||||
memory->create(pcpp, nbins, "compute/stress/spherical:pcpp");
|
||||
memory->create(tdens, nbins, "compute/stress/spherical:tdens");
|
||||
memory->create(tpkrr, nbins, "compute/stress/spherical:tpkrr");
|
||||
memory->create(tpktt, nbins, "compute/stress/spherical:tpktt");
|
||||
memory->create(tpkpp, nbins, "compute/stress/spherical:tpkpp");
|
||||
memory->create(tpcrr, nbins, "compute/stress/spherical:tpcrr");
|
||||
memory->create(tpctt, nbins, "compute/stress/spherical:tpctt");
|
||||
memory->create(tpcpp, nbins, "compute/stress/spherical:tpcpp");
|
||||
memory->create(array, size_array_rows, size_array_cols, "compute/stress/spherical:array");
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
ComputePressureSpherical::~ComputePressureSpherical()
|
||||
ComputeStressSpherical::~ComputeStressSpherical()
|
||||
{
|
||||
memory->destroy(invV);
|
||||
memory->destroy(dens);
|
||||
@ -131,12 +131,12 @@ ComputePressureSpherical::~ComputePressureSpherical()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureSpherical::init()
|
||||
void ComputeStressSpherical::init()
|
||||
{
|
||||
if (force->pair == nullptr)
|
||||
error->all(FLERR, "No pair style is defined for compute pressure/spherical");
|
||||
error->all(FLERR, "No pair style is defined for compute stress/spherical");
|
||||
if (force->pair->single_enable == 0)
|
||||
error->all(FLERR, "Pair style does not support compute pressure/spherical");
|
||||
error->all(FLERR, "Pair style does not support compute stress/spherical");
|
||||
|
||||
// Inverse volume of each spherical shell (bin)
|
||||
for (int bin = 0; bin < nbins; bin++)
|
||||
@ -150,7 +150,7 @@ void ComputePressureSpherical::init()
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureSpherical::init_list(int /* id */, NeighList *ptr)
|
||||
void ComputeStressSpherical::init_list(int /* id */, NeighList *ptr)
|
||||
{
|
||||
list = ptr;
|
||||
}
|
||||
@ -164,7 +164,7 @@ void ComputePressureSpherical::init_list(int /* id */, NeighList *ptr)
|
||||
if flag is set, compute requested info about pair
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void ComputePressureSpherical::compute_array()
|
||||
void ComputeStressSpherical::compute_array()
|
||||
{
|
||||
invoked_array = update->ntimestep;
|
||||
|
||||
@ -416,7 +416,7 @@ void ComputePressureSpherical::compute_array()
|
||||
}
|
||||
}
|
||||
|
||||
double ComputePressureSpherical::memory_usage()
|
||||
double ComputeStressSpherical::memory_usage()
|
||||
{
|
||||
return 15.0 * (double) (nbins + size_array_rows * size_array_cols) * sizeof(double);
|
||||
}
|
||||
@ -13,21 +13,21 @@
|
||||
|
||||
#ifdef COMPUTE_CLASS
|
||||
// clang-format off
|
||||
ComputeStyle(pressure/spherical,ComputePressureSpherical);
|
||||
ComputeStyle(stress/spherical,ComputeStressSpherical);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_COMPUTE_PRESSURE_SPHERICAL_H
|
||||
#define LMP_COMPUTE_PRESSURE_SPHERICAL_H
|
||||
#ifndef LMP_COMPUTE_STRESS_SPHERICAL_H
|
||||
#define LMP_COMPUTE_STRESS_SPHERICAL_H
|
||||
|
||||
#include "compute.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ComputePressureSpherical : public Compute {
|
||||
class ComputeStressSpherical : public Compute {
|
||||
public:
|
||||
ComputePressureSpherical(class LAMMPS *, int, char **);
|
||||
~ComputePressureSpherical() override;
|
||||
ComputeStressSpherical(class LAMMPS *, int, char **);
|
||||
~ComputeStressSpherical() override;
|
||||
void init() override;
|
||||
void init_list(int, class NeighList *) override;
|
||||
void compute_array() override;
|
||||
@ -56,13 +56,13 @@ Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: No pair style is defined for compute pressure/spherical
|
||||
E: No pair style is defined for compute stress/spherical
|
||||
|
||||
Self-explanatory.
|
||||
|
||||
E: Pair style does not support compute pressure/spherical
|
||||
E: Pair style does not support compute stress/spherical
|
||||
|
||||
The pair style does not have a single() function, so it can
|
||||
not be invoked by compute pressure/spherical
|
||||
not be invoked by compute stress/spherical
|
||||
|
||||
*/
|
||||
Reference in New Issue
Block a user